MMsINC Database Search


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MMsINC code: MMs02671408

Type: Neutral
Formula: C₁₀H₁₄ClN

SMILES:

Clc1ccc(CC)c(N)c1CC

InChI:

InChI=1/C10H14ClN/c1-3-7-5-6-9(11)8(4-2)10(7)12/h5-6H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0091 kcal/mol

Physical Properties
Molecular Weight: 183.682 g/mol	logS: -3.19143	SlogP: 3.04694	Reactive groups: 0

Topological Properties
Globularity: 0.128321	Sterimol/B1: 2.2359	Sterimol/B2: 2.75653	Sterimol/B3: 3.58158
Sterimol/B4: 5.82071	Sterimol/L: 10.6984

Surface and Volume Properties
Accessible surface: 383.63	Positive charged surface: 221.135	Negative charged surface: 162.495	Volume: 183.875
Hydrophobic surface: 305.612	Hydrophilic surface: 78.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.