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IBS-ZINC00539022

 MMsINC code: MMs01750282
Type: Neutral
Formula: C18H23N5O
SMILES:   O(C)c1cc2c3ncnc(NCC4N(CCC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C18H23N5O/c1-3-23-8-4-5-12(23)10-19-18-17-16(20-11-21-18)14-9-13(24-2)6-7-15(14)22-17/h6-7,9,11-12,22H,3-5,8,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.3287  SlogP: 3.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181534  Sterimol/B1: 2.65114  Sterimol/B2: 3.43198  Sterimol/B3: 4.00072
  Sterimol/B4: 6.16409  Sterimol/L: 19.1453 
 
 Surface and Volume Properties
  Accessible surface: 607.122  Positive charged surface: 459.861  Negative charged surface: 141.562  Volume: 323
  Hydrophobic surface: 472.471  Hydrophilic surface: 134.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01750283
IBS-ZINC00539022