NCID-ZINC06001858

MMsINC code: MMs02514243

• Type: Neutral
• Formula: C₃₅H₅₆N₆O₅
• SMILES: O=C(N1CCCC1C(=O)NCc1ccccc1)C1N(CCC1)C(=O)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)C
• InChI: InChI=1/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=254.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 640.87 g/mol
• logS: -5.09822
• SlogP: 2.7612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0833306
• Sterimol/B1: 2.50958
• Sterimol/B2: 4.3443
• Sterimol/B3: 5.63658
• Sterimol/B4: 10.8948
• Sterimol/L: 23.8052

Surface and Volume Properties

• Accessible surface: 984.551
• Positive charged surface: 720.367
• Negative charged surface: 264.184
• Volume: 648.75
• Hydrophobic surface: 812.252
• Hydrophilic surface: 172.299

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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