MMsINC Database Search


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MMsINC code: MMs02371400

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)C([NH3+])C

InChI:

InChI=1/C16H18ClN/c1-12(18)16(11-13-5-3-2-4-6-13)14-7-9-15(17)10-8-14/h2-10,12,16H,11,18H2,1H3/p+1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3203 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.85231	SlogP: 3.29667	Reactive groups: 0

Topological Properties
Globularity: 0.185979	Sterimol/B1: 2.37072	Sterimol/B2: 3.90522	Sterimol/B3: 4.03222
Sterimol/B4: 6.41689	Sterimol/L: 15.553

Surface and Volume Properties
Accessible surface: 496.025	Positive charged surface: 282.96	Negative charged surface: 213.065	Volume: 274.125
Hydrophobic surface: 427.006	Hydrophilic surface: 69.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs02371401
NCID-ZINC01848517