MMsINC Database Search


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MMsINC code: MMs03176299

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C(C[NH2+]C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-14(13-18-2)17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,18-19H,13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1853 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.06989	SlogP: 2.0633	Reactive groups: 0

Topological Properties
Globularity: 0.205941	Sterimol/B1: 2.06903	Sterimol/B2: 3.65853	Sterimol/B3: 4.18338
Sterimol/B4: 9.24657	Sterimol/L: 13.5798

Surface and Volume Properties
Accessible surface: 510.212	Positive charged surface: 354.564	Negative charged surface: 155.648	Volume: 282.75
Hydrophobic surface: 423.34	Hydrophilic surface: 86.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03176298
PUBCHEM-ZINC04827692