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COMGENEX-ZINC05099317

 MMsINC code: MMs01175356
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C(N1CC(CCC1)C(=O)NC1CCN(CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C23H29N5O2/c29-22(19-7-4-12-28(17-19)23(30)21-15-24-10-11-25-21)26-20-8-13-27(14-9-20)16-18-5-2-1-3-6-18/h1-3,5-6,10-11,15,19-20H,4,7-9,12-14,16-17H2,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -1.76126  SlogP: 2.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730654  Sterimol/B1: 2.59759  Sterimol/B2: 3.14208  Sterimol/B3: 5.82932
  Sterimol/B4: 7.26818  Sterimol/L: 20.5674 
 
 Surface and Volume Properties
  Accessible surface: 708.074  Positive charged surface: 536.896  Negative charged surface: 171.178  Volume: 403.375
  Hydrophobic surface: 609.304  Hydrophilic surface: 98.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01175357
COMGENEX-ZINC05099317