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CHEMDIV-ZINC04930683

 MMsINC code: MMs00969960
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C23H30N4O2/c1-15-11-16(2)14-27(13-15)10-6-9-24-23(29)20-12-18-21(26(20)3)17-7-4-5-8-19(17)25-22(18)28/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3,(H,24,29)(H,25,28)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.99818  SlogP: 3.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210486  Sterimol/B1: 2.43263  Sterimol/B2: 2.53658  Sterimol/B3: 4.71165
  Sterimol/B4: 7.04815  Sterimol/L: 22.2284 
 
 Surface and Volume Properties
  Accessible surface: 710.034  Positive charged surface: 497.158  Negative charged surface: 212.876  Volume: 396.625
  Hydrophobic surface: 541.511  Hydrophilic surface: 168.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00969961
CHEMDIV-ZINC04930683