SIAL-ZINC04534069

MMsINC code: MMs03919059

• Type: Neutral
• Formula: C₂₁H₂₅N₅O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1
• InChI: InChI=1/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/t13-,14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=140.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.461 g/mol
• logS: -4.89749
• SlogP: 1.11267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633304
• Sterimol/B1: 1.969
• Sterimol/B2: 3.32717
• Sterimol/B3: 6.16099
• Sterimol/B4: 7.82764
• Sterimol/L: 20.3174

Surface and Volume Properties

• Accessible surface: 695.969
• Positive charged surface: 390.214
• Negative charged surface: 305.755
• Volume: 396.625
• Hydrophobic surface: 435.106
• Hydrophilic surface: 260.863

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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