COMGENEX-ZINC06769576

MMsINC code: MMs01202962

• Type: Neutral
• Formula: C₂₅H₃₁N₂O₃+
• SMILES: O1c2cc(ccc2OC1)CN(C(=O)C1CC1c1ccccc1)CC1[NH+](CCC1)CC
• InChI: InChI=1/C25H30N2O3/c1-2-26-12-6-9-20(26)16-27(15-18-10-11-23-24(13-18)30-17-29-23)25(28)22-14-21(22)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20-22H,2,6,9,12,14-17H2,1H3/p+1/t20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=69.5891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.534 g/mol
• logS: -3.94423
• SlogP: 2.8812
• Reactive groups: 0

Topological Properties

• Globularity: 0.163262
• Sterimol/B1: 2.1415
• Sterimol/B2: 2.33789
• Sterimol/B3: 6.6676
• Sterimol/B4: 10.776
• Sterimol/L: 17.6952

Surface and Volume Properties

• Accessible surface: 692.122
• Positive charged surface: 468.754
• Negative charged surface: 223.367
• Volume: 419.875
• Hydrophobic surface: 579.822
• Hydrophilic surface: 112.3

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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