MMsINC Database Search


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MMsINC code: MMs02327255

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

[O-]c1c(C)c(c[nH+]c1C)C[NH+]1CCCCCC1

InChI:

InChI=1/C14H22N2O/c1-11-13(9-15-12(2)14(11)17)10-16-7-5-3-4-6-8-16/h9,17H,3-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.115 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.27769	SlogP: 1.48664	Reactive groups: 0

Topological Properties
Globularity: 0.16578	Sterimol/B1: 2.40458	Sterimol/B2: 3.86659	Sterimol/B3: 3.98348
Sterimol/B4: 6.2069	Sterimol/L: 13.5876

Surface and Volume Properties
Accessible surface: 465.886	Positive charged surface: 359.15	Negative charged surface: 106.736	Volume: 254.625
Hydrophobic surface: 384.001	Hydrophilic surface: 81.885

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

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:

MMs02327254
NCID-ZINC01696516