PUBCHEM-ZINC04382047

MMsINC code: MMs03118151

• Type: Neutral
• Formula: C₂₆H₃₄N₄O
• SMILES: O=C(NCCCN1CCCCC1C)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
• InChI: InChI=1/C26H34N4O/c1-20-10-8-17-30-24(19-28-26(20)30)23(22-12-4-3-5-13-22)18-25(31)27-14-9-16-29-15-7-6-11-21(29)2/h3-5,8,10,12-13,17,19,21,23H,6-7,9,11,14-16,18H2,1-2H3,(H,27,31)/t21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=69.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.585 g/mol
• logS: -3.69859
• SlogP: 4.6734
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475048
• Sterimol/B1: 2.4387
• Sterimol/B2: 3.32959
• Sterimol/B3: 5.56714
• Sterimol/B4: 9.33327
• Sterimol/L: 21.3686

Surface and Volume Properties

• Accessible surface: 762.943
• Positive charged surface: 540.53
• Negative charged surface: 222.413
• Volume: 439
• Hydrophobic surface: 691.211
• Hydrophilic surface: 71.732

Pharmacophoric Properties

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