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PUBCHEM-ZINC06579573

 MMsINC code: MMs03806629
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(Nc1cc2CCCc2cc1)C(NC(=O)C(N)CCc1ccccc1)CCCN
InChI:   InChI=1/C24H32N4O2/c25-15-5-10-22(24(30)27-20-13-12-18-8-4-9-19(18)16-20)28-23(29)21(26)14-11-17-6-2-1-3-7-17/h1-3,6-7,12-13,16,21-22H,4-5,8-11,14-15,25-26H2,(H,27,30)(H,28,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.93796  SlogP: 2.29751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320654  Sterimol/B1: 2.45822  Sterimol/B2: 2.87748  Sterimol/B3: 3.89696
  Sterimol/B4: 12.9534  Sterimol/L: 19.3209 
 
 Surface and Volume Properties
  Accessible surface: 766.054  Positive charged surface: 530.585  Negative charged surface: 235.469  Volume: 418.375
  Hydrophobic surface: 591.955  Hydrophilic surface: 174.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03806630
PUBCHEM-ZINC06579573