MDPI-ZINC04235333

MMsINC code: MMs02184300

• Type: Neutral
• Formula: C₃₂H₃₄ClN₄O₄+
• SMILES: ClC=1/C(/CCCC=1\C=C\C1=[N+](c2c(cc([N+](=O)[O-])cc2)C1(C)C)C)=C/C=C\1/N(c2c(cc([N+](=O)[O-])cc2)C/1(C)C)C
• InChI: InChI=1/C32H34ClN4O4/c1-31(2)24-18-22(36(38)39)12-14-26(24)34(5)28(31)16-10-20-8-7-9-21(30(20)33)11-17-29-32(3,4)25-19-23(37(40)41)13-15-27(25)35(29)6/h10-19H,7-9H2,1-6H3/q+1

Potential Energy
Epot(MMFF94)=293.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.101 g/mol
• logS: -9.55391
• SlogP: 8.0888
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281542
• Sterimol/B1: 2.34324
• Sterimol/B2: 4.93632
• Sterimol/B3: 5.44494
• Sterimol/B4: 7.90614
• Sterimol/L: 24.1557

Surface and Volume Properties

• Accessible surface: 862.065
• Positive charged surface: 477.271
• Negative charged surface: 384.793
• Volume: 539.625
• Hydrophobic surface: 619.25
• Hydrophilic surface: 242.815

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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