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CHEMDIV-ZINC04930515

 MMsINC code: MMs00969884
Type: Neutral
Formula: C20H33N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C20H33N5O2/c1-13(2)7-8-25-16(12-24-10-14(3)9-15(4)11-24)21-18-17(25)19(26)23(6)20(27)22(18)5/h13-15H,7-12H2,1-6H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.517 g/mol  logS: -3.10871  SlogP: 3.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146744  Sterimol/B1: 2.33621  Sterimol/B2: 2.70664  Sterimol/B3: 5.84955
  Sterimol/B4: 10.1784  Sterimol/L: 14.8351 
 
 Surface and Volume Properties
  Accessible surface: 622.643  Positive charged surface: 503.093  Negative charged surface: 119.55  Volume: 384.375
  Hydrophobic surface: 476.1  Hydrophilic surface: 146.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00969885
CHEMDIV-ZINC04930515