MMsINC Database Search


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MMsINC code: MMs03319396

Type: Neutral
Formula: C₁₄H₂₀ClN

SMILES:

Clc1ccc(cc1)C(N1CCCCC1)CC

InChI:

InChI=1/C14H20ClN/c1-2-14(16-10-4-3-5-11-16)12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8572 kcal/mol

Physical Properties
Molecular Weight: 237.774 g/mol	logS: -3.27375	SlogP: 4.3725	Reactive groups: 0

Topological Properties
Globularity: 0.332054	Sterimol/B1: 2.3705	Sterimol/B2: 3.68535	Sterimol/B3: 4.01457
Sterimol/B4: 7.5239	Sterimol/L: 12.0812

Surface and Volume Properties
Accessible surface: 462.577	Positive charged surface: 290.861	Negative charged surface: 171.716	Volume: 245.875
Hydrophobic surface: 438.342	Hydrophilic surface: 24.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03319397
PUBCHEM-ZINC05599374