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ENAMINE-ZINC04057985

 MMsINC code: MMs01530951
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1N(CC(=O)NCCc2ncccc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C18H24N4O3/c1-13-6-2-4-9-18(13)16(24)22(17(25)21-18)12-15(23)20-11-8-14-7-3-5-10-19-14/h3,5,7,10,13H,2,4,6,8-9,11-12H2,1H3,(H,20,23)(H,21,25)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.60412  SlogP: 1.24097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606293  Sterimol/B1: 2.365  Sterimol/B2: 3.1154  Sterimol/B3: 5.03532
  Sterimol/B4: 5.98055  Sterimol/L: 17.7581 
 
 Surface and Volume Properties
  Accessible surface: 600.735  Positive charged surface: 429.288  Negative charged surface: 171.447  Volume: 330.5
  Hydrophobic surface: 459.255  Hydrophilic surface: 141.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.