PUBCHEM-ZINC04202293

MMsINC code: MMs03098693

• Type: Neutral
• Formula: C₃₇H₃₇N₂O+
• SMILES: O(C(C1[N+]2(CC(C(C1)CC2)C=C)Cc1c2c(cc3c1cccc3)cccc2)c1c2c(ncc1)cccc2)CC=C
• InChI: InChI=1/C37H37N2O/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2/q+1/t26-,27-,36-,37-,39-/m0/s1

Potential Energy
Epot(MMFF94)=324.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.716 g/mol
• logS: -9.22073
• SlogP: 8.7582
• Reactive groups: 0

Topological Properties

• Globularity: 0.572406
• Sterimol/B1: 5.04486
• Sterimol/B2: 5.79243
• Sterimol/B3: 8.17754
• Sterimol/B4: 8.45456
• Sterimol/L: 16.1431

Surface and Volume Properties

• Accessible surface: 757.838
• Positive charged surface: 450.746
• Negative charged surface: 292.517
• Volume: 532.75
• Hydrophobic surface: 642.548
• Hydrophilic surface: 115.29

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0