ANALYTICONDISCOVERY-ZINC05396798

MMsINC code: MMs00035890

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccc(N(C)C)cc1
• InChI: InChI=1/C27H32N6O4/c1-17(34)33-13-12-32(27(37)18-8-10-20(11-9-18)31(2)3)16-24(33)26(36)30-23(25(28)35)14-19-15-29-22-7-5-4-6-21(19)22/h4-11,15,23-24,29H,12-14,16H2,1-3H3,(H2,28,35)(H,30,36)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=205.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.591 g/mol
• logS: -4.14561
• SlogP: 1.11957
• Reactive groups: 0

Topological Properties

• Globularity: 0.134166
• Sterimol/B1: 3.76132
• Sterimol/B2: 4.63738
• Sterimol/B3: 5.95221
• Sterimol/B4: 7.93436
• Sterimol/L: 15.8356

Surface and Volume Properties

• Accessible surface: 726.702
• Positive charged surface: 492.727
• Negative charged surface: 229.975
• Volume: 478.125
• Hydrophobic surface: 555.84
• Hydrophilic surface: 170.862

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0