ANALYTICONDISCOVERY-ZINC05397820

MMsINC code: MMs00036102

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₃
• SMILES: O1C2C(OCC2NC(=O)C(C)(C)C)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C23H31N5O3/c1-23(2,3)21(29)25-17-12-30-20-18(13-31-19(17)20)27-22-24-11-10-16(26-22)14-6-8-15(9-7-14)28(4)5/h6-11,17-20H,12-13H2,1-5H3,(H,25,29)(H,24,26,27)/t17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=109.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.533 g/mol
• logS: -4.37673
• SlogP: 2.3186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0221274
• Sterimol/B1: 3.57124
• Sterimol/B2: 3.79735
• Sterimol/B3: 4.34102
• Sterimol/B4: 6.86093
• Sterimol/L: 23.2779

Surface and Volume Properties

• Accessible surface: 757.398
• Positive charged surface: 571.91
• Negative charged surface: 178.967
• Volume: 420.25
• Hydrophobic surface: 604.349
• Hydrophilic surface: 153.049

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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