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IBS-ZINC06661985

 MMsINC code: MMs01962354
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C1NC(=NC(C)=C1Cc1ccc(cc1)C(C)C)N1CCN(CC1)CC
InChI:   InChI=1/C21H30N4O/c1-5-24-10-12-25(13-11-24)21-22-16(4)19(20(26)23-21)14-17-6-8-18(9-7-17)15(2)3/h6-9,15H,5,10-14H2,1-4H3,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -4.42525  SlogP: 2.74977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616593  Sterimol/B1: 2.7264  Sterimol/B2: 3.62768  Sterimol/B3: 4.52116
  Sterimol/B4: 6.90381  Sterimol/L: 20.0479 
 
 Surface and Volume Properties
  Accessible surface: 647.201  Positive charged surface: 485.736  Negative charged surface: 161.465  Volume: 370
  Hydrophobic surface: 508.111  Hydrophilic surface: 139.09
 
 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


MMs01962355
IBS-ZINC06661985