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SIAL-ZINC03981618

 MMsINC code: MMs03915616
Type: Neutral
Formula: C25H30N6O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)CCCNC(N)=N
InChI:   InChI=1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.555 g/mol  logS: -5.88223  SlogP: 2.09634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761952  Sterimol/B1: 2.1902  Sterimol/B2: 3.40853  Sterimol/B3: 4.94226
  Sterimol/B4: 13.8872  Sterimol/L: 19.0761 
 
 Surface and Volume Properties
  Accessible surface: 790.688  Positive charged surface: 488.757  Negative charged surface: 290.921  Volume: 442.125
  Hydrophobic surface: 548.78  Hydrophilic surface: 241.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03915617
SIAL-ZINC03981618