MMsINC Database Search


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MMsINC code: MMs00306738

Type: Neutral
Formula: C₁₅H₁₇ClN₃O+

SMILES:

Clc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H16ClN3O/c1-18(2)14-7-9-19(10-8-14)11-15(20)17-13-5-3-12(16)4-6-13/h3-10H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9394 kcal/mol

Physical Properties
Molecular Weight: 290.774 g/mol	logS: -2.65449	SlogP: 2.5986	Reactive groups: 0

Topological Properties
Globularity: 0.0795393	Sterimol/B1: 2.03304	Sterimol/B2: 4.21374	Sterimol/B3: 4.69177
Sterimol/B4: 5.39712	Sterimol/L: 16.8618

Surface and Volume Properties
Accessible surface: 541.109	Positive charged surface: 366.801	Negative charged surface: 174.308	Volume: 277.5
Hydrophobic surface: 471.447	Hydrophilic surface: 69.662

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