NCID-ZINC05554474

MMsINC code: MMs02475183

• Type: Neutral
• Formula: C₃₀H₃₄N₆O₄+2
• SMILES: O=C(N1CCCC1C(=O)N)c1ccc[n+](c1)Cc1ccc(cc1)C[n+]1cc(ccc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C30H32N6O4/c31-27(37)25-7-3-15-35(25)29(39)23-5-1-13-33(19-23)17-21-9-11-22(12-10-21)18-34-14-2-6-24(20-34)30(40)36-16-4-8-26(36)28(32)38/h1-2,5-6,9-14,19-20,25-26H,3-4,7-8,15-18H2,(H2-2,31,32,37,38)/p+2/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=268.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.64 g/mol
• logS: -3.8858
• SlogP: 1.0708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0316682
• Sterimol/B1: 2.6722
• Sterimol/B2: 4.0332
• Sterimol/B3: 4.44066
• Sterimol/B4: 8.42375
• Sterimol/L: 24.0615

Surface and Volume Properties

• Accessible surface: 864.427
• Positive charged surface: 621.18
• Negative charged surface: 243.247
• Volume: 511.125
• Hydrophobic surface: 570.527
• Hydrophilic surface: 293.9

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: 1
• Oprea's lead like rule: 0