PUBCHEM-ZINC04184829

MMsINC code: MMs03096905

• Type: Neutral
• Formula: C₂₉H₃₈N₆O₃
• SMILES: O=C1N(CN(C12CCN(CC2)C(=O)NC1CCCCC1)c1ccccc1)CC(=O)NCCc1ncccc1
• InChI: InChI=1/C29H38N6O3/c36-26(31-18-14-23-9-7-8-17-30-23)21-34-22-35(25-12-5-2-6-13-25)29(27(34)37)15-19-33(20-16-29)28(38)32-24-10-3-1-4-11-24/h2,5-9,12-13,17,24H,1,3-4,10-11,14-16,18-22H2,(H,31,36)(H,32,38)

Potential Energy
Epot(MMFF94)=160.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.662 g/mol
• logS: -4.06125
• SlogP: 2.92347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711989
• Sterimol/B1: 2.1354
• Sterimol/B2: 2.78673
• Sterimol/B3: 6.29788
• Sterimol/B4: 11.064
• Sterimol/L: 22.8258

Surface and Volume Properties

• Accessible surface: 855.374
• Positive charged surface: 619.496
• Negative charged surface: 235.878
• Volume: 505.5
• Hydrophobic surface: 744.7
• Hydrophilic surface: 110.674

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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