MMsINC Database Search


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MMsINC code: MMs03040691

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(O)CN1CCNCC1

InChI:

InChI=1/C12H16Cl2N2O/c13-10-2-1-9(7-11(10)14)12(17)8-16-5-3-15-4-6-16/h1-2,7,12,15,17H,3-6,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6786 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -2.43815	SlogP: 2.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0769919	Sterimol/B1: 2.4347	Sterimol/B2: 3.25735	Sterimol/B3: 3.73255
Sterimol/B4: 5.82188	Sterimol/L: 14.8644

Surface and Volume Properties
Accessible surface: 479.149	Positive charged surface: 282.314	Negative charged surface: 196.836	Volume: 248.875
Hydrophobic surface: 412.435	Hydrophilic surface: 66.714

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03040692
PUBCHEM-ZINC03680036