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IBS-ZINC02247406

MMsINC code: MMs01814537

Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C25H29N5O/c1-3-4-5-8-15-30-23(26)21(25(31)27-16-18-13-11-17(2)12-14-18)22-24(30)29-20-10-7-6-9-19(20)28-22/h6-7,9-14H,3-5,8,15-16,26H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -7.04114  SlogP: 5.51822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139544  Sterimol/B1: 2.24817  Sterimol/B2: 2.97391  Sterimol/B3: 6.66929
  Sterimol/B4: 12.6326  Sterimol/L: 18.2991 
 
 Surface and Volume Properties
  Accessible surface: 779.75  Positive charged surface: 513.096  Negative charged surface: 266.654  Volume: 425.125
  Hydrophobic surface: 627.533  Hydrophilic surface: 152.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.