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CHEMDIV-ZINC02947713

 MMsINC code: MMs00896495
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NCCN2CCCCC2C)C(=C1)C
InChI:   InChI=1/C21H27N5O2/c1-15-7-5-6-11-24(15)12-10-22-20(28)14-25-18-9-4-3-8-17(18)21-23-19(27)13-16(2)26(21)25/h3-4,8-9,13,15H,5-7,10-12,14H2,1-2H3,(H,22,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.73772  SlogP: 1.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585311  Sterimol/B1: 2.68045  Sterimol/B2: 3.26018  Sterimol/B3: 4.32347
  Sterimol/B4: 8.96885  Sterimol/L: 17.1352 
 
 Surface and Volume Properties
  Accessible surface: 659.575  Positive charged surface: 438.719  Negative charged surface: 220.857  Volume: 373.75
  Hydrophobic surface: 518.921  Hydrophilic surface: 140.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00896496
CHEMDIV-ZINC02947713