MMsINC Database Search


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MMsINC code: MMs02544119

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)CN1CCNCC1

InChI:

InChI=1/C11H14Cl2N2/c12-10-2-1-9(7-11(10)13)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.633 kcal/mol

Physical Properties
Molecular Weight: 245.153 g/mol	logS: -2.64069	SlogP: 2.665	Reactive groups: 0

Topological Properties
Globularity: 0.141694	Sterimol/B1: 2.59402	Sterimol/B2: 3.3245	Sterimol/B3: 4.58237
Sterimol/B4: 4.98103	Sterimol/L: 13.233

Surface and Volume Properties
Accessible surface: 439.353	Positive charged surface: 266.639	Negative charged surface: 172.715	Volume: 223.5
Hydrophobic surface: 400.674	Hydrophilic surface: 38.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02544121
OAKWOOD-ZINC02513544