MMsINC Database Search


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MMsINC code: MMs03212148

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C13H18Cl2N2O/c1-16(2)13(18)11-3-5-12(6-4-11)17(9-7-14)10-8-15/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0833 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -2.88299	SlogP: 2.6724	Reactive groups: 1

Topological Properties
Globularity: 0.0791484	Sterimol/B1: 3.11277	Sterimol/B2: 3.67781	Sterimol/B3: 5.10719
Sterimol/B4: 5.96165	Sterimol/L: 14.1754

Surface and Volume Properties
Accessible surface: 514.418	Positive charged surface: 302.515	Negative charged surface: 211.903	Volume: 272.25
Hydrophobic surface: 325.09	Hydrophilic surface: 189.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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.