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NCID-ZINC01654681

 MMsINC code: MMs02293352
Type: Neutral
Formula: C25H33N5O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCCN(CCCN)C)C
InChI:   InChI=1/C25H33N5O/c1-16-19-9-12-28-25(27-11-6-14-30(3)13-5-10-26)23(19)17(2)22-20-15-18(31-4)7-8-21(20)29-24(16)22/h7-9,12,15,29H,5-6,10-11,13-14,26H2,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -4.92648  SlogP: 4.57734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144881  Sterimol/B1: 2.77712  Sterimol/B2: 3.35734  Sterimol/B3: 3.62106
  Sterimol/B4: 11.823  Sterimol/L: 21.0588 
 
 Surface and Volume Properties
  Accessible surface: 756.637  Positive charged surface: 576.478  Negative charged surface: 158.117  Volume: 432.25
  Hydrophobic surface: 641.769  Hydrophilic surface: 114.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02293353
NCID-ZINC01654681