PUBCHEM-ZINC03870442

MMsINC code: MMs03079601

• Type: Ionized
• Formula: C₃₀H₄₈N₄O₂+2
• SMILES: O=C1NC2=C(C=C1)C([NH2+]CCCCCCCCCCCC[NH2+]C1C3=C(NC(=O)C=C3)CCC1)CCC2
• InChI: InChI=1/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/p+2/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=27.7102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.74 g/mol
• logS: -6.65902
• SlogP: 2.9994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0184126
• Sterimol/B1: 2.66663
• Sterimol/B2: 3.49352
• Sterimol/B3: 5.50841
• Sterimol/B4: 5.67916
• Sterimol/L: 30.7319

Surface and Volume Properties

• Accessible surface: 949.314
• Positive charged surface: 724.999
• Negative charged surface: 224.315
• Volume: 534
• Hydrophobic surface: 759.657
• Hydrophilic surface: 189.657

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0