ANALYTICONDISCOVERY-ZINC08298820

MMsINC code: MMs00040536

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₄
• SMILES: O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C1(O)CCCCC1
• InChI: InChI=1/C25H33N5O4/c31-24(26-12-17-4-5-21-22(10-17)34-16-33-21)20-14-29-9-6-18(20)11-19(29)13-30-15-23(27-28-30)25(32)7-2-1-3-8-25/h4-5,10,15,18-20,32H,1-3,6-9,11-14,16H2,(H,26,31)/t18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=103.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.57 g/mol
• logS: -2.95776
• SlogP: 3.0296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476435
• Sterimol/B1: 3.53959
• Sterimol/B2: 3.94356
• Sterimol/B3: 6.22525
• Sterimol/B4: 6.95988
• Sterimol/L: 20.1971

Surface and Volume Properties

• Accessible surface: 759.555
• Positive charged surface: 556.506
• Negative charged surface: 203.048
• Volume: 442.5
• Hydrophobic surface: 593.822
• Hydrophilic surface: 165.733

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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