MMsINC Database Search


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MMsINC code: MMs02370062

Type: Ionized
Formula: C₁₅H₁₇N₂O+

SMILES:

O=C1NC(C([NH3+])CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16N2O/c16-13-7-8-14(18)17-15(13)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,15H,7-8,16H2,(H,17,18)/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2389 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.30839	SlogP: 1.4969	Reactive groups: 0

Topological Properties
Globularity: 0.107973	Sterimol/B1: 3.165	Sterimol/B2: 3.79038	Sterimol/B3: 3.82987
Sterimol/B4: 4.17023	Sterimol/L: 14.3246

Surface and Volume Properties
Accessible surface: 468.53	Positive charged surface: 301.508	Negative charged surface: 156.215	Volume: 246.25
Hydrophobic surface: 341.5	Hydrophilic surface: 127.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02370061
NCID-ZINC01767159