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OAKWOOD-ZINC02599677

 MMsINC code: MMs02547518
Type: Neutral
Formula: C21H26N4O2
SMILES:   O(C)c1cc(ccc1OC)-c1nc2n(C=C(C=C2)C)c1CN1CCNCC1
InChI:   InChI=1/C21H26N4O2/c1-15-4-7-20-23-21(16-5-6-18(26-2)19(12-16)27-3)17(25(20)13-15)14-24-10-8-22-9-11-24/h4-7,12-13,22H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.06876  SlogP: 3.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665452  Sterimol/B1: 2.96451  Sterimol/B2: 3.9906  Sterimol/B3: 4.24515
  Sterimol/B4: 8.32217  Sterimol/L: 16.2699 
 
 Surface and Volume Properties
  Accessible surface: 637.02  Positive charged surface: 498.581  Negative charged surface: 138.439  Volume: 365.625
  Hydrophobic surface: 565.619  Hydrophilic surface: 71.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02547519
OAKWOOD-ZINC02599677