MMsINC Database Search


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MMsINC code: MMs01916591

Type: Neutral
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O=C(NCCCCCC)c1cc([n+](cc1)C)\C=N\O

InChI:

InChI=1/C14H21N3O2/c1-3-4-5-6-8-15-14(18)12-7-9-17(2)13(10-12)11-16-19/h7,9-11H,3-6,8H2,1-2H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7316 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.19138	SlogP: 1.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0110725	Sterimol/B1: 2.37674	Sterimol/B2: 2.51212	Sterimol/B3: 3.92463
Sterimol/B4: 5.58729	Sterimol/L: 19.0419

Surface and Volume Properties
Accessible surface: 560.067	Positive charged surface: 427.878	Negative charged surface: 132.189	Volume: 273.875
Hydrophobic surface: 355.553	Hydrophilic surface: 204.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.