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NCID-ZINC04804510

 MMsINC code: MMs02408686
Type: Neutral
Formula: C16H30N4O2
SMILES:   O=CN1CC(N(CCN2C(CN(CC2C)C=O)C)C(C1)C)C
InChI:   InChI=1/C16H30N4O2/c1-13-7-17(11-21)8-14(2)19(13)5-6-20-15(3)9-18(12-22)10-16(20)4/h11-16H,5-10H2,1-4H3/t13-,14+,15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -0.91856  SlogP: 0.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942356  Sterimol/B1: 2.34417  Sterimol/B2: 2.70517  Sterimol/B3: 4.0385
  Sterimol/B4: 7.33607  Sterimol/L: 15.1771 
 
 Surface and Volume Properties
  Accessible surface: 532.235  Positive charged surface: 414.655  Negative charged surface: 117.58  Volume: 315.125
  Hydrophobic surface: 355.988  Hydrophilic surface: 176.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02408687
NCID-ZINC04804510