ENAMINE-ZINC04477062

MMsINC code: MMs01540330

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(C)c1ccc(cc1)C
• InChI: InChI=1/C21H29N3O3/c1-13-8-10-16(11-9-13)21(4)19(26)24(20(27)23-21)12-18(25)22-17-7-5-6-14(2)15(17)3/h8-11,14-15,17H,5-7,12H2,1-4H3,(H,22,25)(H,23,27)/t14-,15-,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=64.5323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.481 g/mol
• logS: -4.96422
• SlogP: 3.01442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684092
• Sterimol/B1: 2.08201
• Sterimol/B2: 3.65619
• Sterimol/B3: 3.99387
• Sterimol/B4: 8.84613
• Sterimol/L: 16.5878

Surface and Volume Properties

• Accessible surface: 646.608
• Positive charged surface: 428.355
• Negative charged surface: 218.253
• Volume: 366.875
• Hydrophobic surface: 481.609
• Hydrophilic surface: 164.999

Pharmacophoric Properties

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