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CHEMDIV-ZINC06877308

 MMsINC code: MMs01052573
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)N1CCC(CC1)CN1CCc2c(C1)cccc2)C
InChI:   InChI=1/C24H29N3O3/c1-30-23(28)21-8-4-5-9-22(21)25-24(29)27-14-10-18(11-15-27)16-26-13-12-19-6-2-3-7-20(19)17-26/h2-9,18H,10-17H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.1823  SlogP: 4.04177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531632  Sterimol/B1: 1.969  Sterimol/B2: 3.81818  Sterimol/B3: 4.20428
  Sterimol/B4: 8.92273  Sterimol/L: 20.0535 
 
 Surface and Volume Properties
  Accessible surface: 707.522  Positive charged surface: 519.68  Negative charged surface: 187.842  Volume: 404
  Hydrophobic surface: 649.372  Hydrophilic surface: 58.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01052574
CHEMDIV-ZINC06877308