CHEMDIV-ZINC04734025

MMsINC code: MMs00946134

• Type: Neutral
• Formula: C₂₇H₃₇N₅O₄
• SMILES: O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CCN(CC1)CC)c1cccnc1
• InChI: InChI=1/C27H37N5O4/c1-5-31-12-14-32(15-13-31)11-7-10-29-26(33)24-20-16-22(35-3)23(36-4)17-21(20)27(34)30(2)25(24)19-8-6-9-28-18-19/h6,8-9,16-18,24-25H,5,7,10-15H2,1-4H3,(H,29,33)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=148.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.624 g/mol
• logS: -2.74014
• SlogP: 2.2486
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984103
• Sterimol/B1: 4.70896
• Sterimol/B2: 5.03271
• Sterimol/B3: 5.39241
• Sterimol/B4: 6.71377
• Sterimol/L: 20.6327

Surface and Volume Properties

• Accessible surface: 825.109
• Positive charged surface: 685.882
• Negative charged surface: 139.228
• Volume: 485.5
• Hydrophobic surface: 715.055
• Hydrophilic surface: 110.054

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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