COMGENEX-ZINC06688744

MMsINC code: MMs01183754

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₂
• SMILES: O1CCCC1C(=O)N(Cc1[nH]cnc1)c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C21H21N3O2/c25-21(20-7-4-12-26-20)24(14-18-13-22-15-23-18)19-10-8-17(9-11-19)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15,20H,4,7,12,14H2,(H,22,23)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=139.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.418 g/mol
• logS: -5.12742
• SlogP: 4.0553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0798117
• Sterimol/B1: 3.76845
• Sterimol/B2: 3.89275
• Sterimol/B3: 5.97231
• Sterimol/B4: 6.96924
• Sterimol/L: 15.3962

Surface and Volume Properties

• Accessible surface: 601.242
• Positive charged surface: 382.354
• Negative charged surface: 207.694
• Volume: 339.875
• Hydrophobic surface: 522.988
• Hydrophilic surface: 78.254

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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