MMsINC Database Search


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MMsINC code: MMs03442038

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)N\N=C(/CC)\C)cc1

InChI:

InChI=1/C15H21ClN2O2/c1-4-12(3)17-18-15(19)6-5-9-20-14-8-7-13(16)10-11(14)2/h7-8,10H,4-6,9H2,1-3H3,(H,18,19)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9913 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -3.34081	SlogP: 3.70952	Reactive groups: 0

Topological Properties
Globularity: 0.015532	Sterimol/B1: 2.33427	Sterimol/B2: 3.62195	Sterimol/B3: 3.63818
Sterimol/B4: 5.14926	Sterimol/L: 20.209

Surface and Volume Properties
Accessible surface: 601.085	Positive charged surface: 363.98	Negative charged surface: 237.105	Volume: 293.25
Hydrophobic surface: 513.518	Hydrophilic surface: 87.567

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.