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CHEMDIV-ZINC04881991

 MMsINC code: MMs00960515
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCN(CC1)CCNC(=O)C1C2N(CCc3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C24H27N3O3/c28-23(25-10-12-26-13-15-30-16-14-26)21-19-7-3-4-8-20(19)24(29)27-11-9-17-5-1-2-6-18(17)22(21)27/h1-8,21-22H,9-16H2,(H,25,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.79716  SlogP: 2.06727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729687  Sterimol/B1: 2.43813  Sterimol/B2: 2.44938  Sterimol/B3: 5.30507
  Sterimol/B4: 11.0831  Sterimol/L: 16.5379 
 
 Surface and Volume Properties
  Accessible surface: 666.542  Positive charged surface: 466.765  Negative charged surface: 199.777  Volume: 390.75
  Hydrophobic surface: 591.236  Hydrophilic surface: 75.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00960516
CHEMDIV-ZINC04881991