MMsINC Database Search


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MMsINC code: MMs00086802

Type: Ionized
Formula: C₁₅H₂₀NO+

SMILES:

O(CC([NH2+]Cc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C15H19NO/c1-12(11-17-2)16-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16H,10-11H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.514 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -3.44872	SlogP: 2.2045	Reactive groups: 0

Topological Properties
Globularity: 0.19133	Sterimol/B1: 2.38075	Sterimol/B2: 4.43183	Sterimol/B3: 5.52383
Sterimol/B4: 6.28752	Sterimol/L: 13.2402

Surface and Volume Properties
Accessible surface: 496.127	Positive charged surface: 346.7	Negative charged surface: 138.759	Volume: 255.375
Hydrophobic surface: 462.197	Hydrophilic surface: 33.93

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

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:

MMs00086801
ASINEX-ZINC00182854