MMsINC Database Search


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MMsINC code: MMs00563028

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\c1nc2c(n1CCOc1ccccc1C)cccc2

InChI:

InChI=1/C24H21ClN2O/c1-18-6-2-5-9-23(18)28-17-16-27-22-8-4-3-7-21(22)26-24(27)15-12-19-10-13-20(25)14-11-19/h2-15H,16-17H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5636 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -6.51717	SlogP: 6.51392	Reactive groups: 0

Topological Properties
Globularity: 0.113293	Sterimol/B1: 2.02235	Sterimol/B2: 5.15149	Sterimol/B3: 6.75871
Sterimol/B4: 10.7239	Sterimol/L: 15.7618

Surface and Volume Properties
Accessible surface: 695.628	Positive charged surface: 357.518	Negative charged surface: 338.11	Volume: 384.5
Hydrophobic surface: 675.499	Hydrophilic surface: 20.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.