CHEMDIV-ZINC04904840

MMsINC code: MMs00962848

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₂
• SMILES: O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCC(C)C1C)C1CCCCC1
• InChI: InChI=1/C27H35N3O2/c1-17-10-9-14-22(18(17)2)28-26(31)21-16-30(19-11-5-4-6-12-19)27(32)25-24(21)20-13-7-8-15-23(20)29(25)3/h7-8,13,15-19,22H,4-6,9-12,14H2,1-3H3,(H,28,31)/t17-,18+,22-/m0/s1

Potential Energy
Epot(MMFF94)=95.0159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.596 g/mol
• logS: -5.99825
• SlogP: 5.6078
• Reactive groups: 0

Topological Properties

• Globularity: 0.120769
• Sterimol/B1: 3.4933
• Sterimol/B2: 5.34496
• Sterimol/B3: 5.60764
• Sterimol/B4: 8.26579
• Sterimol/L: 15.8159

Surface and Volume Properties

• Accessible surface: 702.051
• Positive charged surface: 490.997
• Negative charged surface: 205.613
• Volume: 443
• Hydrophobic surface: 622.746
• Hydrophilic surface: 79.305

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0