MMsINC Database Search


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MMsINC code: MMs01060160

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCOC)c(C)c1C

InChI:

InChI=1/C22H25ClN2O2/c1-15-16(2)25(14-17-5-8-19(23)9-6-17)21-10-7-18(13-20(15)21)22(26)24-11-4-12-27-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3506 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -5.03538	SlogP: 4.99254	Reactive groups: 0

Topological Properties
Globularity: 0.0381004	Sterimol/B1: 2.28573	Sterimol/B2: 3.65813	Sterimol/B3: 4.66751
Sterimol/B4: 10.4203	Sterimol/L: 19.589

Surface and Volume Properties
Accessible surface: 686.279	Positive charged surface: 423.735	Negative charged surface: 256.738	Volume: 380.875
Hydrophobic surface: 619.158	Hydrophilic surface: 67.121

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.