MMsINC Database Search


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MMsINC code: MMs01951915

Type: Neutral
Formula: C₂₂H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)CN1C2(N(CC1=O)c1c(cc(cc1)CC)C2(C)C)C

InChI:

InChI=1/C22H25ClN2O/c1-5-15-8-11-19-18(12-15)21(2,3)22(4)24(19)14-20(26)25(22)13-16-6-9-17(23)10-7-16/h6-12H,5,13-14H2,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.128 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -5.98962	SlogP: 5.02497	Reactive groups: 0

Topological Properties
Globularity: 0.137866	Sterimol/B1: 2.98592	Sterimol/B2: 4.10764	Sterimol/B3: 4.55454
Sterimol/B4: 6.26975	Sterimol/L: 17.7288

Surface and Volume Properties
Accessible surface: 594.326	Positive charged surface: 330.812	Negative charged surface: 263.514	Volume: 360.5
Hydrophobic surface: 483.074	Hydrophilic surface: 111.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.