MMsINC Database Search


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MMsINC code: MMs03359483

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)c1ccccc1)C1CC([NH2+]CC1C)C

InChI:

InChI=1/C14H19NO2/c1-10-9-15-11(2)8-13(10)17-14(16)12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3/p+1/t10-,11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1839 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.59052	SlogP: 1.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0888665	Sterimol/B1: 2.50811	Sterimol/B2: 3.18776	Sterimol/B3: 3.77974
Sterimol/B4: 6.68233	Sterimol/L: 14.0271

Surface and Volume Properties
Accessible surface: 472.026	Positive charged surface: 325.871	Negative charged surface: 146.155	Volume: 248.25
Hydrophobic surface: 368.779	Hydrophilic surface: 103.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03359482
PUBCHEM-ZINC05722290