IBS-ZINC04090404

MMsINC code: MMs01880474

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C)cccc2
• InChI: InChI=1/C21H22N4O5/c1-13(20(28)29)22-19(27)16(11-14-7-3-2-4-8-14)24-21(30)25-12-18(26)23-15-9-5-6-10-17(15)25/h2-10,13,16H,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,30)(H,28,29)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=101.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.43 g/mol
• logS: -3.99812
• SlogP: 1.35527
• Reactive groups: 0

Topological Properties

• Globularity: 0.169132
• Sterimol/B1: 2.4069
• Sterimol/B2: 4.2113
• Sterimol/B3: 6.12662
• Sterimol/B4: 11.0097
• Sterimol/L: 16.3248

Surface and Volume Properties

• Accessible surface: 669.075
• Positive charged surface: 386.356
• Negative charged surface: 282.719
• Volume: 374.125
• Hydrophobic surface: 433.488
• Hydrophilic surface: 235.587

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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