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CHEMDIV-ZINC06919979

 MMsINC code: MMs01063023
Type: Neutral
Formula: C20H32N4O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCCN(CCCC)C
InChI:   InChI=1/C20H32N4O2/c1-5-6-10-24(4)11-9-21-19(25)15-7-8-16-17(13-15)23-20(26)18(22-16)12-14(2)3/h7-8,13-14,18,22H,5-6,9-12H2,1-4H3,(H,21,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -4.17991  SlogP: 2.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258216  Sterimol/B1: 2.84939  Sterimol/B2: 3.76465  Sterimol/B3: 4.0684
  Sterimol/B4: 6.00161  Sterimol/L: 22.0005 
 
 Surface and Volume Properties
  Accessible surface: 692.045  Positive charged surface: 506.448  Negative charged surface: 185.597  Volume: 376.25
  Hydrophobic surface: 497.413  Hydrophilic surface: 194.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01063024
CHEMDIV-ZINC06919979