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MMsINC code: MMs03706199

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(C)c(O)c(c1)\C=N\c1cc(NC(=O)CCCC)ccc1

InChI:

InChI=1/C19H21ClN2O2/c1-3-4-8-18(23)22-17-7-5-6-16(11-17)21-12-14-10-15(20)9-13(2)19(14)24/h5-7,9-12,24H,3-4,8H2,1-2H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2119 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.28409	SlogP: 5.23332	Reactive groups: 0

Topological Properties
Globularity: 0.0527665	Sterimol/B1: 2.27422	Sterimol/B2: 3.86259	Sterimol/B3: 4.61333
Sterimol/B4: 9.71861	Sterimol/L: 18.1473

Surface and Volume Properties
Accessible surface: 636.665	Positive charged surface: 391.804	Negative charged surface: 244.861	Volume: 334
Hydrophobic surface: 528.641	Hydrophilic surface: 108.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.