MMsINC Database Search


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MMsINC code: MMs01593309

Type: Neutral
Formula: C₁₈H₁₆ClN₂O+

SMILES:

Clc1cc(NC(=O)C[n+]2cc3c(cccc3)cc2)c(cc1)C

InChI:

InChI=1/C18H15ClN2O/c1-13-6-7-16(19)10-17(13)20-18(22)12-21-9-8-14-4-2-3-5-15(14)11-21/h2-11H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1629 kcal/mol

Physical Properties
Molecular Weight: 311.792 g/mol	logS: -4.76543	SlogP: 3.99422	Reactive groups: 0

Topological Properties
Globularity: 0.0677764	Sterimol/B1: 2.42921	Sterimol/B2: 3.43402	Sterimol/B3: 4.07945
Sterimol/B4: 7.71874	Sterimol/L: 16.3342

Surface and Volume Properties
Accessible surface: 557.651	Positive charged surface: 307.34	Negative charged surface: 239.106	Volume: 296.375
Hydrophobic surface: 501.113	Hydrophilic surface: 56.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.