MMsINC Database Search


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MMsINC code: MMs02298400

Type: Ionized
Formula: C₁₆H₂₂N₃O₃+

SMILES:

O(CC[NH+]1C(CCCC1C)C)c1cc([N+](=O)[O-])ccc1C#N

InChI:

InChI=1/C16H21N3O3/c1-12-4-3-5-13(2)18(12)8-9-22-16-10-15(19(20)21)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9H2,1-2H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7538 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.85849	SlogP: 1.69108	Reactive groups: 0

Topological Properties
Globularity: 0.160607	Sterimol/B1: 2.09341	Sterimol/B2: 3.7989	Sterimol/B3: 4.19207
Sterimol/B4: 8.28484	Sterimol/L: 14.0209

Surface and Volume Properties
Accessible surface: 528.76	Positive charged surface: 327.253	Negative charged surface: 201.507	Volume: 303.625
Hydrophobic surface: 352.053	Hydrophilic surface: 176.707

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02298399
NCID-ZINC01661272