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CHEMDIV-ZINC06782794

 MMsINC code: MMs01022649
Type: Neutral
Formula: C21H32N4O
SMILES:   O=C(NCCN1CCN(CC1)C)CCCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H32N4O/c1-3-25-17-18(19-8-4-5-9-20(19)25)7-6-10-21(26)22-11-12-24-15-13-23(2)14-16-24/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -2.13191  SlogP: 2.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429425  Sterimol/B1: 2.43187  Sterimol/B2: 3.59588  Sterimol/B3: 3.89561
  Sterimol/B4: 7.67216  Sterimol/L: 22.0102 
 
 Surface and Volume Properties
  Accessible surface: 703.379  Positive charged surface: 559.328  Negative charged surface: 139.233  Volume: 381.125
  Hydrophobic surface: 618.057  Hydrophilic surface: 85.322
 
 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


MMs01022650
CHEMDIV-ZINC06782794