MMsINC Database Search


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MMsINC code: MMs01030884

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(cccc2)c(CNCCC(C)C)c1C(O)=O

InChI:

InChI=1/C22H25ClN2O2/c1-15(2)10-11-24-13-19-18-8-3-4-9-20(18)25(21(19)22(26)27)14-16-6-5-7-17(23)12-16/h3-9,12,15,24H,10-11,13-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.259 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -5.49322	SlogP: 5.7097	Reactive groups: 0

Topological Properties
Globularity: 0.0539599	Sterimol/B1: 2.95099	Sterimol/B2: 4.11011	Sterimol/B3: 5.29834
Sterimol/B4: 6.31222	Sterimol/L: 19.1553

Surface and Volume Properties
Accessible surface: 667.835	Positive charged surface: 386.108	Negative charged surface: 275.652	Volume: 377.625
Hydrophobic surface: 531.896	Hydrophilic surface: 135.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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.