MMsINC Database Search


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MMsINC code: MMs02327481

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₂O

SMILES:

ClCCN(C(=O)c1[nH]c2c(cccc2)c1C)CCCl

InChI:

InChI=1/C14H16Cl2N2O/c1-10-11-4-2-3-5-12(11)17-13(10)14(19)18(8-6-15)9-7-16/h2-5,17H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6886 kcal/mol

Physical Properties
Molecular Weight: 299.201 g/mol	logS: -3.55887	SlogP: 3.39612	Reactive groups: 1

Topological Properties
Globularity: 0.133827	Sterimol/B1: 2.30639	Sterimol/B2: 4.49879	Sterimol/B3: 4.55498
Sterimol/B4: 6.87151	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 506.318	Positive charged surface: 230.362	Negative charged surface: 272.093	Volume: 271.5
Hydrophobic surface: 312.34	Hydrophilic surface: 193.978

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.