MMsINC Database Search


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MMsINC code: MMs02944960

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1c2c(nccc2)c(OCCOc2cc(ccc2)CC)cc1

InChI:

InChI=1/C19H18ClNO2/c1-2-14-5-3-6-15(13-14)22-11-12-23-18-9-8-17(20)16-7-4-10-21-19(16)18/h3-10,13H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4864 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.59195	SlogP: 4.90837	Reactive groups: 0

Topological Properties
Globularity: 0.0506256	Sterimol/B1: 2.75292	Sterimol/B2: 3.23439	Sterimol/B3: 3.90171
Sterimol/B4: 7.04004	Sterimol/L: 17.2702

Surface and Volume Properties
Accessible surface: 597.563	Positive charged surface: 357.161	Negative charged surface: 235.743	Volume: 314.125
Hydrophobic surface: 546.658	Hydrophilic surface: 50.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.