NCID-ZINC05758911

MMsINC code: MMs02495062

• Type: Neutral
• Formula: C₁₉H₂₈N₂O
• SMILES: O=C(NC(Cc1ccccc1)C)C1CC2N(CCCC2)C1C
• InChI: InChI=1/C19H28N2O/c1-14(12-16-8-4-3-5-9-16)20-19(22)18-13-17-10-6-7-11-21(17)15(18)2/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3,(H,20,22)/t14-,15+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=46.7089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.446 g/mol
• logS: -3.00603
• SlogP: 2.99667
• Reactive groups: 0

Topological Properties

• Globularity: 0.098734
• Sterimol/B1: 2.48763
• Sterimol/B2: 2.75415
• Sterimol/B3: 4.54787
• Sterimol/B4: 7.57822
• Sterimol/L: 15.5914

Surface and Volume Properties

• Accessible surface: 577.799
• Positive charged surface: 408.987
• Negative charged surface: 168.812
• Volume: 325
• Hydrophobic surface: 514.443
• Hydrophilic surface: 63.356

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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