MMsINC Database Search


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MMsINC code: MMs00711320

Type: Neutral
Formula: C₂₁H₁₉ClN₂

SMILES:

Clc1ccccc1NCc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H19ClN2/c1-2-24-20-10-6-3-7-16(20)17-13-15(11-12-21(17)24)14-23-19-9-5-4-8-18(19)22/h3-13,23H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0551 kcal/mol

Physical Properties
Molecular Weight: 334.85 g/mol	logS: -6.04133	SlogP: 6.6127	Reactive groups: 0

Topological Properties
Globularity: 0.0661284	Sterimol/B1: 2.34342	Sterimol/B2: 3.92615	Sterimol/B3: 4.37564
Sterimol/B4: 8.33063	Sterimol/L: 17.1078

Surface and Volume Properties
Accessible surface: 601.394	Positive charged surface: 314.862	Negative charged surface: 274.88	Volume: 333.5
Hydrophobic surface: 568.416	Hydrophilic surface: 32.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.