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NCID-ZINC05385940

 MMsINC code: MMs02457518
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCN(C)C)ccc2NCCCN(C)C
InChI:   InChI=1/C24H32N4O2/c1-27(2)15-7-13-25-19-11-12-20(26-14-8-16-28(3)4)22-21(19)23(29)17-9-5-6-10-18(17)24(22)30/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -3.67724  SlogP: 3.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232684  Sterimol/B1: 2.21052  Sterimol/B2: 3.94166  Sterimol/B3: 4.27658
  Sterimol/B4: 10.0561  Sterimol/L: 21.0326 
 
 Surface and Volume Properties
  Accessible surface: 751.561  Positive charged surface: 598.651  Negative charged surface: 152.91  Volume: 419.875
  Hydrophobic surface: 670.437  Hydrophilic surface: 81.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02457519
NCID-ZINC05385940