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MMsINC code: MMs01585276

Type: Neutral
Formula: C₂₅H₂₅ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H25ClN2O2/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.481 kcal/mol

Physical Properties
Molecular Weight: 420.94 g/mol	logS: -5.81866	SlogP: 4.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0571976	Sterimol/B1: 2.49944	Sterimol/B2: 3.47226	Sterimol/B3: 4.32516
Sterimol/B4: 8.81535	Sterimol/L: 19.9047

Surface and Volume Properties
Accessible surface: 709.775	Positive charged surface: 401.289	Negative charged surface: 308.486	Volume: 410.25
Hydrophobic surface: 666.849	Hydrophilic surface: 42.926

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

MMs01585277
ENAMINE-ZINC05094692