MMsINC Database Search


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MMsINC code: MMs03116649

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)NN=C2CCC(CC2)C)cc1

InChI:

InChI=1/C15H19ClN2O2/c1-11-2-6-13(7-3-11)17-18-15(19)10-20-14-8-4-12(16)5-9-14/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,19)/b17-13-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7807 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -4.22682	SlogP: 3.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0276421	Sterimol/B1: 2.50769	Sterimol/B2: 2.91385	Sterimol/B3: 4.34996
Sterimol/B4: 5.31335	Sterimol/L: 19.019

Surface and Volume Properties
Accessible surface: 565.433	Positive charged surface: 329.509	Negative charged surface: 235.925	Volume: 281.75
Hydrophobic surface: 466.397	Hydrophilic surface: 99.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.