ASINEX-ZINC00921665

MMsINC code: MMs00221442

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₃
• SMILES: O=C(N(C(C(=O)NC1CCCCC1)c1ccccc1)c1ccc(NC(=O)C)cc1)c1nccnc1
• InChI: InChI=1/C27H29N5O3/c1-19(33)30-22-12-14-23(15-13-22)32(27(35)24-18-28-16-17-29-24)25(20-8-4-2-5-9-20)26(34)31-21-10-6-3-7-11-21/h2,4-5,8-9,12-18,21,25H,3,6-7,10-11H2,1H3,(H,30,33)(H,31,34)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=190.01 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.561 g/mol
• logS: -4.50658
• SlogP: 4.3675
• Reactive groups: 0

Topological Properties

• Globularity: 0.138919
• Sterimol/B1: 3.67678
• Sterimol/B2: 4.17307
• Sterimol/B3: 6.47102
• Sterimol/B4: 7.88391
• Sterimol/L: 18.7326

Surface and Volume Properties

• Accessible surface: 727.325
• Positive charged surface: 517.872
• Negative charged surface: 209.453
• Volume: 453.25
• Hydrophobic surface: 613.64
• Hydrophilic surface: 113.685

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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