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KEYORGANICS-ZINC04052224

 MMsINC code: MMs02119663
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=C(C)c1ccc(N2CCC(CC2)C(=O)NCCN(C)C)cc1
InChI:   InChI=1/C18H27N3O2/c1-14(22)15-4-6-17(7-5-15)21-11-8-16(9-12-21)18(23)19-10-13-20(2)3/h4-7,16H,8-13H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -2.00388  SlogP: 1.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220625  Sterimol/B1: 2.57147  Sterimol/B2: 4.03516  Sterimol/B3: 4.08221
  Sterimol/B4: 4.27465  Sterimol/L: 21.0412 
 
 Surface and Volume Properties
  Accessible surface: 615.398  Positive charged surface: 468.134  Negative charged surface: 147.265  Volume: 327.25
  Hydrophobic surface: 521.607  Hydrophilic surface: 93.791
 
 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


MMs02119664
KEYORGANICS-ZINC04052224