MMsINC Database Search


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MMsINC code: MMs03019327

Type: Neutral
Formula: C₁₄H₂₁ClN₂

SMILES:

Clc1cc(ccc1N1CCCCC1)C(CN)C

InChI:

InChI=1/C14H21ClN2/c1-11(10-16)12-5-6-14(13(15)9-12)17-7-3-2-4-8-17/h5-6,9,11H,2-4,7-8,10,16H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2874 kcal/mol

Physical Properties
Molecular Weight: 252.789 g/mol	logS: -2.72889	SlogP: 3.3925	Reactive groups: 0

Topological Properties
Globularity: 0.082763	Sterimol/B1: 2.33498	Sterimol/B2: 3.86799	Sterimol/B3: 4.89855
Sterimol/B4: 5.18579	Sterimol/L: 15.0311

Surface and Volume Properties
Accessible surface: 491.104	Positive charged surface: 341.176	Negative charged surface: 149.928	Volume: 258.25
Hydrophobic surface: 404.261	Hydrophilic surface: 86.843

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

MMs03019328
PUBCHEM-ZINC03602530