MMsINC Database Search


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MMsINC code: MMs02612728

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)CN(C(=O)c1ccccc1)c1c2[nH]c(C)c(c2ccc1)C

InChI:

InChI=1/C24H21ClN2O/c1-16-17(2)26-23-21(16)12-7-13-22(23)27(15-18-8-6-11-20(25)14-18)24(28)19-9-4-3-5-10-19/h3-14,26H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.725 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -6.51483	SlogP: 6.55154	Reactive groups: 0

Topological Properties
Globularity: 0.441841	Sterimol/B1: 2.40038	Sterimol/B2: 4.503	Sterimol/B3: 5.97756
Sterimol/B4: 8.59126	Sterimol/L: 12.9217

Surface and Volume Properties
Accessible surface: 611.644	Positive charged surface: 332.527	Negative charged surface: 277.537	Volume: 378.125
Hydrophobic surface: 576.921	Hydrophilic surface: 34.723

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

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Ions/Tautomers related molecules: no related molecules available.