NIH-ZINC04103560

MMsINC code: MMs02532050

• Type: Neutral
• Formula: C₂₄H₃₆N₆O₂
• SMILES: O=C1Nc2c(C=C1CN(C(C(C)C)c1nnnn1C(CC)(C)C)CCCO)cc(cc2)C
• InChI: InChI=1/C24H36N6O2/c1-7-24(5,6)30-22(26-27-28-30)21(16(2)3)29(11-8-12-31)15-19-14-18-13-17(4)9-10-20(18)25-23(19)32/h9-10,13-14,16,21,31H,7-8,11-12,15H2,1-6H3,(H,25,32)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=146.673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.592 g/mol
• logS: -3.95428
• SlogP: 3.95082
• Reactive groups: 0

Topological Properties

• Globularity: 0.242988
• Sterimol/B1: 2.23091
• Sterimol/B2: 2.6837
• Sterimol/B3: 6.73759
• Sterimol/B4: 11.5571
• Sterimol/L: 15.1297

Surface and Volume Properties

• Accessible surface: 686.107
• Positive charged surface: 445.58
• Negative charged surface: 208.158
• Volume: 438.375
• Hydrophobic surface: 508.285
• Hydrophilic surface: 177.822

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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