ENAMINE-ZINC02660895

MMsINC code: MMs01282096

• Type: Neutral
• Formula: C₂₅H₃₅N₇O₄
• SMILES: O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)CC)CC(C)C
• InChI: InChI=1/C25H35N7O4/c1-6-30(13-19-27-18-10-8-7-9-17(18)23(34)28-19)14-20(33)31(11-15(2)3)21-22(26)32(12-16(4)5)25(36)29-24(21)35/h7-10,15-16H,6,11-14,26H2,1-5H3,(H,27,28,34)(H,29,35,36)

Potential Energy
Epot(MMFF94)=127.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.6 g/mol
• logS: -4.77282
• SlogP: 1.6021
• Reactive groups: 0

Topological Properties

• Globularity: 0.144457
• Sterimol/B1: 2.74848
• Sterimol/B2: 3.54804
• Sterimol/B3: 6.54946
• Sterimol/B4: 10.412
• Sterimol/L: 17.1069

Surface and Volume Properties

• Accessible surface: 769.782
• Positive charged surface: 510.239
• Negative charged surface: 259.542
• Volume: 474.875
• Hydrophobic surface: 476.431
• Hydrophilic surface: 293.351

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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