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CHEMDIV-ZINC03908768

 MMsINC code: MMs00920375
Type: Neutral
Formula: C15H24N6O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN1CCN(CC1)C)C
InChI:   InChI=1/C15H24N6O3/c1-17-4-6-20(7-5-17)8-11(22)9-21-10-16-13-12(21)14(23)19(3)15(24)18(13)2/h10-11,22H,4-9H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -0.43041  SlogP: -0.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771681  Sterimol/B1: 2.52684  Sterimol/B2: 4.76841  Sterimol/B3: 5.14436
  Sterimol/B4: 5.48529  Sterimol/L: 16.9954 
 
 Surface and Volume Properties
  Accessible surface: 580.339  Positive charged surface: 510.292  Negative charged surface: 70.0467  Volume: 319.125
  Hydrophobic surface: 459.907  Hydrophilic surface: 120.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00920376
CHEMDIV-ZINC03908768