MMsINC Database Search


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MMsINC code: MMs02310927

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ccncc1)C(C)C

InChI:

InChI=1/C14H22N2O/c1-11(2)14(17)13(7-10-16(3)4)12-5-8-15-9-6-12/h5-6,8-9,11,13H,7,10H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8855 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -0.85385	SlogP: 0.9249	Reactive groups: 0

Topological Properties
Globularity: 0.16503	Sterimol/B1: 2.59615	Sterimol/B2: 2.65729	Sterimol/B3: 4.77422
Sterimol/B4: 7.74989	Sterimol/L: 12.0231

Surface and Volume Properties
Accessible surface: 504.095	Positive charged surface: 416.072	Negative charged surface: 88.0228	Volume: 263.875
Hydrophobic surface: 376.563	Hydrophilic surface: 127.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02310926
NCID-ZINC01675590