CHEMDIV-ZINC04101848

MMsINC code: MMs00926405

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₂
• SMILES: O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC1N(CCC1)CC
• InChI: InChI=1/C21H27N3O2/c1-3-23-12-6-9-17(23)14-22-20(25)15-24-13-7-11-19(24)21(26)18-10-5-4-8-16(18)2/h4-5,7-8,10-11,13,17H,3,6,9,12,14-15H2,1-2H3,(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=88.4011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.466 g/mol
• logS: -3.37181
• SlogP: 2.89442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749686
• Sterimol/B1: 2.80397
• Sterimol/B2: 3.80914
• Sterimol/B3: 4.74052
• Sterimol/B4: 7.71174
• Sterimol/L: 17.3102

Surface and Volume Properties

• Accessible surface: 650.102
• Positive charged surface: 436.195
• Negative charged surface: 213.906
• Volume: 361.125
• Hydrophobic surface: 556.219
• Hydrophilic surface: 93.883

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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