PUBCHEM-ZINC03873178

MMsINC code: MMs03081765

• Type: Neutral
• Formula: C₂₇H₃₉N₃O₂
• SMILES: O=C1NC(Cc2c3c([nH]c2)c(ccc3N(C)C1C(C)C)C(CCC=C(C)C)(C=C)C)CO
• InChI: InChI=1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25+,27-/m1/s1

Potential Energy
Epot(MMFF94)=277.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.628 g/mol
• logS: -6.5293
• SlogP: 4.85197
• Reactive groups: 0

Topological Properties

• Globularity: 0.12397
• Sterimol/B1: 2.68598
• Sterimol/B2: 3.19542
• Sterimol/B3: 6.97684
• Sterimol/B4: 7.37995
• Sterimol/L: 17.6245

Surface and Volume Properties

• Accessible surface: 686.462
• Positive charged surface: 488.118
• Negative charged surface: 196.687
• Volume: 452.375
• Hydrophobic surface: 490.977
• Hydrophilic surface: 195.485

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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: 0
• Oprea's lead like rule: 0