MMsINC Database Search


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MMsINC code: MMs00759418

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)C1C2C([NH2+]CC1)CCCC2

InChI:

InChI=1/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/p+1/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8912 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.20547	SlogP: 1.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0810548	Sterimol/B1: 2.87056	Sterimol/B2: 3.77446	Sterimol/B3: 4.03765
Sterimol/B4: 5.92448	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 501.648	Positive charged surface: 366.372	Negative charged surface: 135.276	Volume: 269.75
Hydrophobic surface: 431.913	Hydrophilic surface: 69.735

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

search links for this molecule:

Parent related molecule:

MMs00759417
CHEMBRIDGE-ZINC04015790