COMGENEX-ZINC04711341

MMsINC code: MMs01154253

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₄
• SMILES: O=C(NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)CCCCCN
• InChI: InChI=1/C21H27N5O4/c22-14-6-2-5-9-20(27)23-15-16-25(18-7-3-1-4-8-18)21(28)24-17-10-12-19(13-11-17)26(29)30/h1,3-4,7-8,10-13H,2,5-6,9,14-16,22H2,(H,23,27)(H,24,28)

Potential Energy
Epot(MMFF94)=94.4931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.478 g/mol
• logS: -4.28745
• SlogP: 3.2686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477383
• Sterimol/B1: 2.50479
• Sterimol/B2: 3.52928
• Sterimol/B3: 4.15374
• Sterimol/B4: 13.2478
• Sterimol/L: 20.9931

Surface and Volume Properties

• Accessible surface: 753.197
• Positive charged surface: 468.653
• Negative charged surface: 284.545
• Volume: 397.375
• Hydrophobic surface: 529.95
• Hydrophilic surface: 223.247

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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