MMsINC Database Search


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MMsINC code: MMs01951914

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.272 kcal/mol

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

Topological Properties
Globularity: 0.124744	Sterimol/B1: 3.73964	Sterimol/B2: 4.32575	Sterimol/B3: 4.51745
Sterimol/B4: 4.53658	Sterimol/L: 18.4107

Surface and Volume Properties
Accessible surface: 599.05	Positive charged surface: 338.472	Negative charged surface: 260.578	Volume: 362.75
Hydrophobic surface: 489.576	Hydrophilic surface: 109.474

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.