MMsINC Database Search


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MMsINC code: MMs02902781

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)\C=C\c2ccccc2)c(cc1)C

InChI:

InChI=1/C20H21ClN2O/c1-16-7-9-18(21)15-19(16)22-11-13-23(14-12-22)20(24)10-8-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.45 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.69619	SlogP: 4.01042	Reactive groups: 0

Topological Properties
Globularity: 0.0789759	Sterimol/B1: 2.04134	Sterimol/B2: 4.37864	Sterimol/B3: 4.72493
Sterimol/B4: 7.86087	Sterimol/L: 18.083

Surface and Volume Properties
Accessible surface: 609.511	Positive charged surface: 336.308	Negative charged surface: 273.203	Volume: 334.25
Hydrophobic surface: 565.595	Hydrophilic surface: 43.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.