MMsINC Database Search


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MMsINC code: MMs02640745

Type: Ionized
Formula: C₁₄H₂₁ClNO+

SMILES:

Cl\C(=C\c1ccccc1)\C[NH+](CCC)CCO

InChI:

InChI=1/C14H20ClNO/c1-2-8-16(9-10-17)12-14(15)11-13-6-4-3-5-7-13/h3-7,11,17H,2,8-10,12H2,1H3/p+1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5911 kcal/mol

Physical Properties
Molecular Weight: 254.781 g/mol	logS: -2.89503	SlogP: 1.6624	Reactive groups: 0

Topological Properties
Globularity: 0.0610546	Sterimol/B1: 2.81057	Sterimol/B2: 2.81427	Sterimol/B3: 3.56793
Sterimol/B4: 5.69755	Sterimol/L: 16.0175

Surface and Volume Properties
Accessible surface: 511.155	Positive charged surface: 345.433	Negative charged surface: 165.721	Volume: 269
Hydrophobic surface: 432.927	Hydrophilic surface: 78.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02640744
PUBCHEM-ZINC00215888