ENAMINE-ZINC04468796

MMsINC code: MMs01539461

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C21H27N3O3/c1-14-7-2-5-11-17(14)22-18(25)13-24-19(26)21(23-20(24)27)12-6-9-15-8-3-4-10-16(15)21/h3-4,8,10,14,17H,2,5-7,9,11-13H2,1H3,(H,22,25)(H,23,27)/t14-,17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=42.5473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.465 g/mol
• logS: -4.54873
• SlogP: 2.77637
• Reactive groups: 0

Topological Properties

• Globularity: 0.11111
• Sterimol/B1: 2.09506
• Sterimol/B2: 3.13634
• Sterimol/B3: 6.89933
• Sterimol/B4: 7.10968
• Sterimol/L: 16.2422

Surface and Volume Properties

• Accessible surface: 623.18
• Positive charged surface: 430.156
• Negative charged surface: 193.023
• Volume: 359.25
• Hydrophobic surface: 490.72
• Hydrophilic surface: 132.46

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1