MMsINC Database Search


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MMsINC code: MMs02359767

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

Oc1cc(ccc1)C(=O)C[NH2+]C1CCCCC1

InChI:

InChI=1/C14H19NO2/c16-13-8-4-5-11(9-13)14(17)10-15-12-6-2-1-3-7-12/h4-5,8-9,12,15-16H,1-3,6-7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1805 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.54153	SlogP: 1.471	Reactive groups: 0

Topological Properties
Globularity: 0.0293847	Sterimol/B1: 2.54877	Sterimol/B2: 2.83344	Sterimol/B3: 3.34793
Sterimol/B4: 5.44189	Sterimol/L: 15.9597

Surface and Volume Properties
Accessible surface: 483.56	Positive charged surface: 343.654	Negative charged surface: 139.906	Volume: 244.625
Hydrophobic surface: 383.902	Hydrophilic surface: 99.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02359766
NCID-ZINC01742374