MMsINC Database Search


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MMsINC code: MMs02524630

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)NC2CCN(CC2)C)cc1

InChI:

InChI=1/C17H25ClN2O2/c1-13-12-14(18)5-6-16(13)22-11-3-4-17(21)19-15-7-9-20(2)10-8-15/h5-6,12,15H,3-4,7-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0486 kcal/mol

Physical Properties
Molecular Weight: 324.852 g/mol	logS: -3.03655	SlogP: 3.01782	Reactive groups: 0

Topological Properties
Globularity: 0.0238985	Sterimol/B1: 2.04465	Sterimol/B2: 2.76184	Sterimol/B3: 3.71035
Sterimol/B4: 6.6415	Sterimol/L: 21.1737

Surface and Volume Properties
Accessible surface: 623.405	Positive charged surface: 442.131	Negative charged surface: 181.274	Volume: 324.625
Hydrophobic surface: 578.975	Hydrophilic surface: 44.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02524631
NIH-ZINC02872738