NIH-ZINC04586467

MMsINC code: MMs02536036

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₂
• SMILES: O(C)c1ccccc1N1CCN(CC1)C(CNC(=O)C1CCCCC1)c1cccnc1
• InChI: InChI=1/C25H34N4O2/c1-31-24-12-6-5-11-22(24)28-14-16-29(17-15-28)23(21-10-7-13-26-18-21)19-27-25(30)20-8-3-2-4-9-20/h5-7,10-13,18,20,23H,2-4,8-9,14-17,19H2,1H3,(H,27,30)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=174.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.573 g/mol
• logS: -3.94625
• SlogP: 3.7455
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784791
• Sterimol/B1: 2.31752
• Sterimol/B2: 2.40516
• Sterimol/B3: 6.80007
• Sterimol/B4: 9.59013
• Sterimol/L: 20.2351

Surface and Volume Properties

• Accessible surface: 743.878
• Positive charged surface: 579.303
• Negative charged surface: 164.575
• Volume: 429.375
• Hydrophobic surface: 681.385
• Hydrophilic surface: 62.493

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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