MMsINC Database Search


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MMsINC code: MMs00276684

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

OC(Cn1c2c(cccc2)cc1)C[NH2+]CCO

InChI:

InChI=1/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7556 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -0.90626	SlogP: -0.1757	Reactive groups: 0

Topological Properties
Globularity: 0.0799942	Sterimol/B1: 3.10338	Sterimol/B2: 3.16348	Sterimol/B3: 3.95899
Sterimol/B4: 6.00966	Sterimol/L: 15.0496

Surface and Volume Properties
Accessible surface: 483.858	Positive charged surface: 345.466	Negative charged surface: 133.103	Volume: 244.375
Hydrophobic surface: 372.24	Hydrophilic surface: 111.618

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

MMs00276683
ASINEX-ZINC02707547