CHEMDIV-ZINC04734248

MMsINC code: MMs00946188

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₂
• SMILES: O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NC2CCCC(C)C2C)cc1
• InChI: InChI=1/C25H29N3O2/c1-16-7-6-10-23(17(16)2)28-25(29)22-15-26-24(21-9-5-4-8-20(21)22)27-18-11-13-19(30-3)14-12-18/h4-5,8-9,11-17,23H,6-7,10H2,1-3H3,(H,26,27)(H,28,29)/t16-,17-,23+/m1/s1

Potential Energy
Epot(MMFF94)=133.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.526 g/mol
• logS: -6.32084
• SlogP: 5.5415
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379255
• Sterimol/B1: 2.46886
• Sterimol/B2: 4.3964
• Sterimol/B3: 4.75077
• Sterimol/B4: 10.1382
• Sterimol/L: 17.6997

Surface and Volume Properties

• Accessible surface: 698.021
• Positive charged surface: 476.304
• Negative charged surface: 210.623
• Volume: 405
• Hydrophobic surface: 607.813
• Hydrophilic surface: 90.208

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1