MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03026074

Type: Ionized
Formula: C₁₉H₂₂ClN₂+

SMILES:

Clc1cc2C=C(c3c(N(c2cc1)C)cccc3)CC[NH+](C)C

InChI:

InChI=1/C19H21ClN2/c1-21(2)11-10-14-12-15-13-16(20)8-9-18(15)22(3)19-7-5-4-6-17(14)19/h4-9,12-13H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7974 kcal/mol

Physical Properties
Molecular Weight: 313.852 g/mol	logS: -4.23723	SlogP: 3.4965	Reactive groups: 0

Topological Properties
Globularity: 0.161158	Sterimol/B1: 2.17953	Sterimol/B2: 5.02478	Sterimol/B3: 6.08961
Sterimol/B4: 7.22389	Sterimol/L: 14.7009

Surface and Volume Properties
Accessible surface: 570.793	Positive charged surface: 383.172	Negative charged surface: 187.621	Volume: 325.625
Hydrophobic surface: 514.214	Hydrophilic surface: 56.579

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

search links for this molecule:

Parent related molecule:

MMs03026073
PUBCHEM-ZINC03627185