PUBCHEM-ZINC01532447

MMsINC code: MMs02813611

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(N(C(=O)C(N)Cc1ccccc1)C)CCCN
• InChI: InChI=1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=127.815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.541 g/mol
• logS: -5.14706
• SlogP: 2.91417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996008
• Sterimol/B1: 2.87908
• Sterimol/B2: 5.08231
• Sterimol/B3: 5.98978
• Sterimol/B4: 7.72548
• Sterimol/L: 18.2477

Surface and Volume Properties

• Accessible surface: 735.858
• Positive charged surface: 466.634
• Negative charged surface: 258.492
• Volume: 423.375
• Hydrophobic surface: 572.733
• Hydrophilic surface: 163.125

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1