IBS-ZINC02128906

MMsINC code: MMs01792161

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₄
• SMILES: O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(C(CC)C)C(=O)NC1=O
• InChI: InChI=1/C20H24N4O4/c1-4-10(2)24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-9-11(28-3)5-6-14(13)22-16/h5-6,9-10,15,17,21-22H,4,7-8H2,1-3H3,(H,23,25,27)/t10-,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=41.1966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.436 g/mol
• logS: -3.24638
• SlogP: 1.95187
• Reactive groups: 0

Topological Properties

• Globularity: 0.055638
• Sterimol/B1: 3.14638
• Sterimol/B2: 3.89894
• Sterimol/B3: 3.9089
• Sterimol/B4: 6.06242
• Sterimol/L: 18.4878

Surface and Volume Properties

• Accessible surface: 604.357
• Positive charged surface: 430.855
• Negative charged surface: 169.307
• Volume: 354.75
• Hydrophobic surface: 431.249
• Hydrophilic surface: 173.108

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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