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MMsINC code: MMs01701383

Type: Ionized
Formula: C₁₆H₂₃N₄O₄+

SMILES:

O=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)CC(=O)NC(C)C

InChI:

InChI=1/C16H22N4O4/c1-12(2)17-16(22)10-18-5-7-19(8-6-18)15-4-3-14(20(23)24)9-13(15)11-21/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.669 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.95796	SlogP: -0.3632	Reactive groups: 1

Topological Properties
Globularity: 0.0500891	Sterimol/B1: 2.47096	Sterimol/B2: 3.812	Sterimol/B3: 4.48231
Sterimol/B4: 5.00151	Sterimol/L: 18.9087

Surface and Volume Properties
Accessible surface: 597.581	Positive charged surface: 387.651	Negative charged surface: 209.931	Volume: 322.125
Hydrophobic surface: 354.095	Hydrophilic surface: 243.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: 1

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Parent related molecule:

MMs01701382
ENAMINE-ZINC06831680