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CHEMDIV-ZINC06920034

 MMsINC code: MMs01063086
Type: Neutral
Formula: C21H34N4O2
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCCN(CC(C)C)CC(C)C
InChI:   InChI=1/C21H34N4O2/c1-15(2)12-25(13-16(3)4)10-6-9-22-21(27)17-7-8-19-18(11-17)23-20(26)14-24(19)5/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -3.37051  SlogP: 2.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048079  Sterimol/B1: 3.09435  Sterimol/B2: 3.26872  Sterimol/B3: 4.6357
  Sterimol/B4: 6.56566  Sterimol/L: 20.6736 
 
 Surface and Volume Properties
  Accessible surface: 690.537  Positive charged surface: 508.015  Negative charged surface: 182.522  Volume: 390.125
  Hydrophobic surface: 495.163  Hydrophilic surface: 195.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01063087
CHEMDIV-ZINC06920034