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CHEMDIV-ZINC04881985

 MMsINC code: MMs00960510
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1CC[NH+](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)/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.77277  SlogP: 0.65017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567978  Sterimol/B1: 2.38062  Sterimol/B2: 3.06934  Sterimol/B3: 3.88745
  Sterimol/B4: 10.8666  Sterimol/L: 16.0688 
 
 Surface and Volume Properties
  Accessible surface: 645.415  Positive charged surface: 463.997  Negative charged surface: 181.418  Volume: 400.5
  Hydrophobic surface: 544.509  Hydrophilic surface: 100.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00960509
CHEMDIV-ZINC04881985