COMGENEX-ZINC06834939

MMsINC code: MMs01213878

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₂
• SMILES: O(C)c1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C24H29N3O2/c1-29-19-8-6-7-18(15-19)21(22-17-26-23-10-3-2-9-20(22)23)16-24(28)25-11-14-27-12-4-5-13-27/h2-3,6-10,15,17,21,26H,4-5,11-14,16H2,1H3,(H,25,28)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=91.2095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.515 g/mol
• logS: -3.90741
• SlogP: 3.9105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907479
• Sterimol/B1: 2.41661
• Sterimol/B2: 2.72998
• Sterimol/B3: 5.76451
• Sterimol/B4: 10.5869
• Sterimol/L: 19.3256

Surface and Volume Properties

• Accessible surface: 717.309
• Positive charged surface: 525.04
• Negative charged surface: 189.643
• Volume: 400.5
• Hydrophobic surface: 631.014
• Hydrophilic surface: 86.295

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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