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NCID-ZINC05808497

 MMsINC code: MMs02498536
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C(NCCN(C)C)c1c2c(nc3c(c2)cccc3)c(cc1)C(=O)NCCN(C)C
InChI:   InChI=1/C23H29N5O2/c1-27(2)13-11-24-22(29)17-9-10-18(23(30)25-12-14-28(3)4)21-19(17)15-16-7-5-6-8-20(16)26-21/h5-10,15H,11-14H2,1-4H3,(H,24,29)(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -3.90814  SlogP: 1.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186559  Sterimol/B1: 2.22436  Sterimol/B2: 2.49111  Sterimol/B3: 3.94527
  Sterimol/B4: 12.6124  Sterimol/L: 20.1065 
 
 Surface and Volume Properties
  Accessible surface: 748.976  Positive charged surface: 572.976  Negative charged surface: 164.569  Volume: 410.5
  Hydrophobic surface: 646.783  Hydrophilic surface: 102.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02498537
NCID-ZINC05808497