MMsINC Database Search


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MMsINC code: MMs00342298

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)CNCCN1CCOCC1

InChI:

InChI=1/C13H18Cl2N2O/c14-12-2-1-11(9-13(12)15)10-16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5858 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -2.78333	SlogP: 2.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0567119	Sterimol/B1: 2.59347	Sterimol/B2: 2.87424	Sterimol/B3: 3.84467
Sterimol/B4: 5.73209	Sterimol/L: 16.8737

Surface and Volume Properties
Accessible surface: 531.665	Positive charged surface: 342.554	Negative charged surface: 189.112	Volume: 266.375
Hydrophobic surface: 495.581	Hydrophilic surface: 36.084

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

MMs00342299
ASINEX-ZINC04488553