MMsINC Database Search


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MMsINC code: MMs02232556

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)C(OCCc1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C15H18Cl2N2O2/c16-6-8-19(9-7-17)15(20)21-10-5-12-11-18-14-4-2-1-3-13(12)14/h1-4,11,18H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3725 kcal/mol

Physical Properties
Molecular Weight: 329.227 g/mol	logS: -3.38377	SlogP: 3.62657	Reactive groups: 1

Topological Properties
Globularity: 0.091315	Sterimol/B1: 3.1296	Sterimol/B2: 3.21748	Sterimol/B3: 5.622
Sterimol/B4: 5.8779	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 591.928	Positive charged surface: 316.301	Negative charged surface: 270.907	Volume: 300.375
Hydrophobic surface: 372.174	Hydrophilic surface: 219.754

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