MMsINC Database Search


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MMsINC code: MMs02221172

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc2CC(N)(Cc2cc1)C(O)=O

InChI:

InChI=1/C14H18Cl2N2O2/c15-3-5-18(6-4-16)12-2-1-10-8-14(17,13(19)20)9-11(10)7-12/h1-2,7H,3-6,8-9,17H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.74 kcal/mol

Physical Properties
Molecular Weight: 317.216 g/mol	logS: -2.74895	SlogP: 1.85124	Reactive groups: 1

Topological Properties
Globularity: 0.0830401	Sterimol/B1: 2.9716	Sterimol/B2: 3.2595	Sterimol/B3: 4.17684
Sterimol/B4: 7.67304	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 535.966	Positive charged surface: 285.475	Negative charged surface: 250.491	Volume: 285
Hydrophobic surface: 248.175	Hydrophilic surface: 287.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.