MMsINC Database Search


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MMsINC code: MMs03026075

Type: Neutral
Formula: C₁₉H₂₁ClN₂

SMILES:

Clc1cc2c(N(c3c(C=C2CCN(C)C)cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.101 kcal/mol

Physical Properties
Molecular Weight: 312.844 g/mol	logS: -4.26162	SlogP: 4.9136	Reactive groups: 0

Topological Properties
Globularity: 0.177009	Sterimol/B1: 2.15471	Sterimol/B2: 4.58671	Sterimol/B3: 6.39592
Sterimol/B4: 6.92657	Sterimol/L: 14.4802

Surface and Volume Properties
Accessible surface: 558.165	Positive charged surface: 364.509	Negative charged surface: 193.656	Volume: 316.75
Hydrophobic surface: 554.725	Hydrophilic surface: 3.4399999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

MMs03026076
PUBCHEM-ZINC03627187