MMsINC Database Search


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MMsINC code: MMs00249709

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₂

SMILES:

Clc1nc2c(cc1CN(C(=O)CC)C1CCCCC1)cc(OCC)cc2

InChI:

InChI=1/C21H27ClN2O2/c1-3-20(25)24(17-8-6-5-7-9-17)14-16-12-15-13-18(26-4-2)10-11-19(15)23-21(16)22/h10-13,17H,3-9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.8 kcal/mol

Physical Properties
Molecular Weight: 374.912 g/mol	logS: -5.11697	SlogP: 5.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0948243	Sterimol/B1: 2.27478	Sterimol/B2: 4.87122	Sterimol/B3: 6.23385
Sterimol/B4: 7.35167	Sterimol/L: 16.5266

Surface and Volume Properties
Accessible surface: 639.635	Positive charged surface: 409.401	Negative charged surface: 224.53	Volume: 365.125
Hydrophobic surface: 533.204	Hydrophilic surface: 106.431

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.