MMsINC Database Search


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MMsINC code: MMs02256127

Type: Neutral
Formula: C₁₀H₁₄ClN

SMILES:

ClN(C(Cc1ccccc1)C)C

InChI:

InChI=1/C10H14ClN/c1-9(12(2)11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1565 kcal/mol

Physical Properties
Molecular Weight: 183.682 g/mol	logS: -2.28527	SlogP: 2.70317	Reactive groups: 0

Topological Properties
Globularity: 0.115669	Sterimol/B1: 2.17743	Sterimol/B2: 2.2936	Sterimol/B3: 3.87977
Sterimol/B4: 5.21865	Sterimol/L: 12.2895

Surface and Volume Properties
Accessible surface: 384.023	Positive charged surface: 224.564	Negative charged surface: 159.458	Volume: 189.625
Hydrophobic surface: 363.133	Hydrophilic surface: 20.89

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: no related molecules available.