NCID-ZINC06002555

MMsINC code: MMs02514537

• Type: Ionized
• Formula: C₂₉H₄₁N₆O₆+
• SMILES: Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NCC(=O)NC(NC(=O)C(NC=O)CC(C)C)Cc1ccccc1)C
• InChI: InChI=1/C29H40N6O6/c1-18(2)13-24(32-17-36)29(41)35-25(15-20-7-5-4-6-8-20)34-26(38)16-31-27(39)19(3)33-28(40)23(30)14-21-9-11-22(37)12-10-21/h4-12,17-19,23-25,37H,13-16,30H2,1-3H3,(H,31,39)(H,32,36)(H,33,40)(H,34,38)(H,35,41)/p+1/t19-,23-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=74.0888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.683 g/mol
• logS: -5.08079
• SlogP: -0.87206
• Reactive groups: 0

Topological Properties

• Globularity: 0.057183
• Sterimol/B1: 2.95943
• Sterimol/B2: 3.88981
• Sterimol/B3: 6.4676
• Sterimol/B4: 11.2127
• Sterimol/L: 24.6621

Surface and Volume Properties

• Accessible surface: 997.066
• Positive charged surface: 657.737
• Negative charged surface: 339.329
• Volume: 563.125
• Hydrophobic surface: 627.188
• Hydrophilic surface: 369.878

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0