MMsINC Database Search


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MMsINC code: MMs00931893

Type: Neutral
Formula: C₂₁H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)Cn1cc(c2c1cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C21H23ClN2O/c1-3-15(2)23-21(25)12-17-14-24(20-10-5-4-9-19(17)20)13-16-7-6-8-18(22)11-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2466 kcal/mol

Physical Properties
Molecular Weight: 354.881 g/mol	logS: -5.13477	SlogP: 5.06657	Reactive groups: 0

Topological Properties
Globularity: 0.0521943	Sterimol/B1: 2.80797	Sterimol/B2: 3.61048	Sterimol/B3: 3.66244
Sterimol/B4: 8.50299	Sterimol/L: 17.8335

Surface and Volume Properties
Accessible surface: 636.021	Positive charged surface: 367.87	Negative charged surface: 264.841	Volume: 356.25
Hydrophobic surface: 544.312	Hydrophilic surface: 91.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.