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IFLAB-ZINC05257927

 MMsINC code: MMs02087033
Type: Neutral
Formula: C15H24N4O3
SMILES:   OC(=O)C(NCCCN)CC(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -1.05221  SlogP: 0.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636874  Sterimol/B1: 2.32256  Sterimol/B2: 4.27289  Sterimol/B3: 4.95571
  Sterimol/B4: 7.28035  Sterimol/L: 15.8825 
 
 Surface and Volume Properties
  Accessible surface: 598.557  Positive charged surface: 463.243  Negative charged surface: 135.314  Volume: 305.625
  Hydrophobic surface: 403.028  Hydrophilic surface: 195.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02087034
IFLAB-ZINC05257927