ANALYTICONDISCOVERY-ZINC05413348

MMsINC code: MMs00036669

• Type: Ionized
• Formula: C₂₉H₄₃N₄O₆+
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)C1CCCCC1)C(OC)=O
• InChI: InChI=1/C29H42N4O6/c1-38-23-10-8-20(9-11-23)18-24(29(37)39-2)31-26(34)25-19-32(27(35)22-12-14-30-15-13-22)16-17-33(25)28(36)21-6-4-3-5-7-21/h8-11,21-22,24-25,30H,3-7,12-19H2,1-2H3,(H,31,34)/p+1/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=90.9002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.685 g/mol
• logS: -4.23896
• SlogP: 0.48857
• Reactive groups: 0

Topological Properties

• Globularity: 0.390805
• Sterimol/B1: 2.41317
• Sterimol/B2: 5.65529
• Sterimol/B3: 10.1761
• Sterimol/B4: 11.9313
• Sterimol/L: 15.9555

Surface and Volume Properties

• Accessible surface: 856.772
• Positive charged surface: 677.006
• Negative charged surface: 179.766
• Volume: 537
• Hydrophobic surface: 696.966
• Hydrophilic surface: 159.806

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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