MMsINC Database Search


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MMsINC code: MMs02232799

Type: Neutral
Formula: C₁₈H₁₈ClN₂+

SMILES:

Cln1c2CC[NH+](Cc2c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C18H17ClN2/c19-21-17-9-5-4-8-15(17)16-13-20(11-10-18(16)21)12-14-6-2-1-3-7-14/h1-9H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5282 kcal/mol

Physical Properties
Molecular Weight: 297.809 g/mol	logS: -4.33723	SlogP: 3.31717	Reactive groups: 0

Topological Properties
Globularity: 0.0883857	Sterimol/B1: 2.20206	Sterimol/B2: 3.38374	Sterimol/B3: 5.2005
Sterimol/B4: 6.47271	Sterimol/L: 14.7736

Surface and Volume Properties
Accessible surface: 528.069	Positive charged surface: 297.638	Negative charged surface: 225.188	Volume: 295.5
Hydrophobic surface: 438.439	Hydrophilic surface: 89.63

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

MMs02232800
NCID-ZINC01573324