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IBS-ZINC04812265

 MMsINC code: MMs01895807
Type: Tautomer
Formula: C19H21N5O3
SMILES:   O=C\1N(c2ccc(cc2)CC)C(=O)NC(=O)/C/1=C/NCCCn1ccnc1
InChI:   InChI=1/C19H21N5O3/c1-2-14-4-6-15(7-5-14)24-18(26)16(17(25)22-19(24)27)12-20-8-3-10-23-11-9-21-13-23/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H,22,25,27)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -3.77824  SlogP: 1.85847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02658  Sterimol/B1: 3.31949  Sterimol/B2: 3.43346  Sterimol/B3: 3.89161
  Sterimol/B4: 4.76631  Sterimol/L: 22.4372 
 
 Surface and Volume Properties
  Accessible surface: 661.007  Positive charged surface: 445.949  Negative charged surface: 215.058  Volume: 346.875
  Hydrophobic surface: 454.871  Hydrophilic surface: 206.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01895806
IBS-ZINC04812265