CHEMDIV-ZINC06894835

MMsINC code: MMs01056762

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₂
• SMILES: O=C1N(c2c(cccc2)C12N1C(CC2C(=O)NCCCc2ccccc2)CCC1)C
• InChI: InChI=1/C25H29N3O2/c1-27-22-14-6-5-13-20(22)25(24(27)30)21(17-19-12-8-16-28(19)25)23(29)26-15-7-11-18-9-3-2-4-10-18/h2-6,9-10,13-14,19,21H,7-8,11-12,15-17H2,1H3,(H,26,29)/t19-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=129.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.526 g/mol
• logS: -4.36445
• SlogP: 3.40307
• Reactive groups: 0

Topological Properties

• Globularity: 0.132147
• Sterimol/B1: 2.10128
• Sterimol/B2: 2.77928
• Sterimol/B3: 6.81176
• Sterimol/B4: 7.87171
• Sterimol/L: 18.0728

Surface and Volume Properties

• Accessible surface: 663.146
• Positive charged surface: 460.323
• Negative charged surface: 202.823
• Volume: 401.5
• Hydrophobic surface: 601.049
• Hydrophilic surface: 62.097

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 1