MMsINC Database Search


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MMsINC code: MMs03026072

Type: Ionized
Formula: C₁₉H₂₂ClN₂+

SMILES:

Clc1cc2N(c3c(C=C(c2cc1)CC[NH+](C)C)cccc3)C

InChI:

InChI=1/C19H21ClN2/c1-21(2)11-10-14-12-15-6-4-5-7-18(15)22(3)19-13-16(20)8-9-17(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)=100.362 kcal/mol

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

Topological Properties
Globularity: 0.177444	Sterimol/B1: 2.14103	Sterimol/B2: 5.95407	Sterimol/B3: 5.95903
Sterimol/B4: 6.23515	Sterimol/L: 14.7098

Surface and Volume Properties
Accessible surface: 568.987	Positive charged surface: 384.124	Negative charged surface: 184.862	Volume: 323.875
Hydrophobic surface: 513.744	Hydrophilic surface: 55.243

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:

MMs03026071
PUBCHEM-ZINC03627183