MMsINC Database Search


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MMsINC code: MMs00370827

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

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

InChI:

InChI=1/C15H21NO2/c1-11-10-16(3)12(2)9-14(11)18-15(17)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/p+1/t11-,12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8109 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.72147	SlogP: 1.155	Reactive groups: 0

Topological Properties
Globularity: 0.0781898	Sterimol/B1: 2.41243	Sterimol/B2: 2.44544	Sterimol/B3: 4.67211
Sterimol/B4: 6.64704	Sterimol/L: 15.0668

Surface and Volume Properties
Accessible surface: 494.98	Positive charged surface: 345.75	Negative charged surface: 149.23	Volume: 264.5
Hydrophobic surface: 398.579	Hydrophilic surface: 96.401

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:

MMs00370826
ASINEX-ZINC04785790