MMsINC Database Search


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MMsINC code: MMs00824943

Type: Neutral
Formula: C₁₉H₁₉ClN₂

SMILES:

Clc1cc2nc(N(CCc3ccccc3)C)cc(c2cc1)C

InChI:

InChI=1/C19H19ClN2/c1-14-12-19(21-18-13-16(20)8-9-17(14)18)22(2)11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1826 kcal/mol

Physical Properties
Molecular Weight: 310.828 g/mol	logS: -5.24967	SlogP: 4.87549	Reactive groups: 0

Topological Properties
Globularity: 0.0271035	Sterimol/B1: 2.5659	Sterimol/B2: 3.4269	Sterimol/B3: 3.43184
Sterimol/B4: 8.64669	Sterimol/L: 15.1646

Surface and Volume Properties
Accessible surface: 565.499	Positive charged surface: 317.711	Negative charged surface: 242.478	Volume: 311.25
Hydrophobic surface: 543.359	Hydrophilic surface: 22.14

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: no related molecules available.