MMsINC Database Search


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MMsINC code: MMs02257557

Type: Ionized
Formula: C₁₀H₁₅N₂O+

SMILES:

O=C(NC)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C10H14N2O/c1-12-10(13)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4716 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.25945	SlogP: -0.41443	Reactive groups: 0

Topological Properties
Globularity: 0.0973001	Sterimol/B1: 2.67767	Sterimol/B2: 3.1537	Sterimol/B3: 3.75591
Sterimol/B4: 4.29057	Sterimol/L: 13.1871

Surface and Volume Properties
Accessible surface: 405.177	Positive charged surface: 292.353	Negative charged surface: 112.824	Volume: 192.75
Hydrophobic surface: 304.626	Hydrophilic surface: 100.551

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:

MMs02257556
NCID-ZINC01605319