MMsINC Database Search


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MMsINC code: MMs01162236

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1ccccc1Cn1cccc1CN(C(=O)c1ccc(OC)cc1)CCCC

InChI:

InChI=1/C24H27ClN2O2/c1-3-4-15-27(24(28)19-11-13-22(29-2)14-12-19)18-21-9-7-16-26(21)17-20-8-5-6-10-23(20)25/h5-14,16H,3-4,15,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=266.63 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -5.27984	SlogP: 6.1737	Reactive groups: 0

Topological Properties
Globularity: 0.080433	Sterimol/B1: 2.36186	Sterimol/B2: 3.2961	Sterimol/B3: 4.49317
Sterimol/B4: 10.0102	Sterimol/L: 18.0285

Surface and Volume Properties
Accessible surface: 662.971	Positive charged surface: 402.468	Negative charged surface: 260.504	Volume: 402.125
Hydrophobic surface: 577.764	Hydrophilic surface: 85.207

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.