CHEMBRIDGE-ZINC04757856

MMsINC code: MMs00785834

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₂
• SMILES: Oc1ccc(cc1)C1CCCCC1(NC(=O)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1/C25H33N3O2/c1-25(14-6-5-9-23(25)20-10-12-22(29)13-11-20)26-24(30)19-27-15-17-28(18-16-27)21-7-3-2-4-8-21/h2-4,7-8,10-13,23,29H,5-6,9,14-19H2,1H3,(H,26,30)/t23-,25+/m1/s1

Potential Energy
Epot(MMFF94)=204.852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.558 g/mol
• logS: -4.47015
• SlogP: 3.7469
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542216
• Sterimol/B1: 2.35403
• Sterimol/B2: 5.11534
• Sterimol/B3: 5.2077
• Sterimol/B4: 7.05132
• Sterimol/L: 18.9949

Surface and Volume Properties

• Accessible surface: 693.727
• Positive charged surface: 494.579
• Negative charged surface: 199.149
• Volume: 415.125
• Hydrophobic surface: 601.968
• Hydrophilic surface: 91.759

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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