NCID-ZINC05707438

MMsINC code: MMs02488292

• Type: Neutral
• Formula: C₂₇H₃₀N₄O₃
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C(NC(=O)C(N)C)Cc1ccccc1
• InChI: InChI=1/C27H30N4O3/c1-18(28)25(32)30-23(16-19-8-3-2-4-9-19)27(34)31-15-7-12-24(31)26(33)29-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,28H2,1H3,(H,29,33)(H,30,32)/t18-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=171.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.562 g/mol
• logS: -6.10432
• SlogP: 2.84397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590358
• Sterimol/B1: 2.71367
• Sterimol/B2: 3.4369
• Sterimol/B3: 4.82511
• Sterimol/B4: 10.5601
• Sterimol/L: 20.1474

Surface and Volume Properties

• Accessible surface: 747.488
• Positive charged surface: 466.176
• Negative charged surface: 272.144
• Volume: 450
• Hydrophobic surface: 606.495
• Hydrophilic surface: 140.993

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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