ENAMINE-ZINC03509936

MMsINC code: MMs01482083

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC(CCC)C
• InChI: InChI=1/C21H26N2O3/c1-3-8-14(2)22-19(24)13-26-21(25)20-15-9-4-6-11-17(15)23-18-12-7-5-10-16(18)20/h4,6,9,11,14H,3,5,7-8,10,12-13H2,1-2H3,(H,22,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=68.6871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -4.98794
• SlogP: 3.57514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462198
• Sterimol/B1: 3.53122
• Sterimol/B2: 3.90025
• Sterimol/B3: 5.32754
• Sterimol/B4: 6.85894
• Sterimol/L: 17.4073

Surface and Volume Properties

• Accessible surface: 660.246
• Positive charged surface: 442.961
• Negative charged surface: 211.826
• Volume: 356
• Hydrophobic surface: 532.687
• Hydrophilic surface: 127.559

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