MMsINC Database Search


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MMsINC code: MMs02312817

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=N\c1ccc(OC)cc1

InChI:

InChI=1/C18H20Cl2N2O/c1-23-18-8-4-16(5-9-18)21-14-15-2-6-17(7-3-15)22(12-10-19)13-11-20/h2-9,14H,10-13H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0329 kcal/mol

Physical Properties
Molecular Weight: 351.277 g/mol	logS: -4.81797	SlogP: 4.7298	Reactive groups: 1

Topological Properties
Globularity: 0.0214062	Sterimol/B1: 2.73463	Sterimol/B2: 3.01143	Sterimol/B3: 4.75007
Sterimol/B4: 6.47131	Sterimol/L: 19.1127

Surface and Volume Properties
Accessible surface: 631.723	Positive charged surface: 358.556	Negative charged surface: 273.167	Volume: 334.375
Hydrophobic surface: 451.977	Hydrophilic surface: 179.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.