MMsINC Database Search


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MMsINC code: MMs00636606

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂

SMILES:

Clc1cc(cc(OC)c1OCC)CNc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C20H25ClN2O2/c1-3-25-20-18(21)12-15(13-19(20)24-2)14-22-16-6-8-17(9-7-16)23-10-4-5-11-23/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.98 kcal/mol

Physical Properties
Molecular Weight: 360.885 g/mol	logS: -4.59129	SlogP: 5.226	Reactive groups: 0

Topological Properties
Globularity: 0.041778	Sterimol/B1: 3.61552	Sterimol/B2: 3.79338	Sterimol/B3: 4.29028
Sterimol/B4: 6.3691	Sterimol/L: 20.43

Surface and Volume Properties
Accessible surface: 659.347	Positive charged surface: 464.23	Negative charged surface: 195.117	Volume: 352.875
Hydrophobic surface: 587.946	Hydrophilic surface: 71.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.