NCID-ZINC05411499

MMsINC code: MMs02460243

• Type: Neutral
• Formula: C₂₇H₂₈N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H28N6O4/c28-25(35)22(11-15-13-29-19-7-3-1-5-17(15)19)32-27(37)23(33-26(36)21-9-10-24(34)31-21)12-16-14-30-20-8-4-2-6-18(16)20/h1-8,13-14,21-23,29-30H,9-12H2,(H2,28,35)(H,31,34)(H,32,37)(H,33,36)/t21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=113.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.559 g/mol
• logS: -4.85788
• SlogP: 1.16784
• Reactive groups: 0

Topological Properties

• Globularity: 0.318986
• Sterimol/B1: 3.06012
• Sterimol/B2: 4.47752
• Sterimol/B3: 8.21574
• Sterimol/B4: 9.11712
• Sterimol/L: 16.0856

Surface and Volume Properties

• Accessible surface: 760.103
• Positive charged surface: 465.954
• Negative charged surface: 287.93
• Volume: 466.375
• Hydrophobic surface: 467.135
• Hydrophilic surface: 292.968

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0