MMsINC Database Search


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MMsINC code: MMs02260744

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

O(C)c1cc2[nH]c3c(CC[NH+](CCC)C3C)c2cc1

InChI:

InChI=1/C16H22N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h5-6,10-11,17H,4,7-9H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5597 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.7652	SlogP: 2.18397	Reactive groups: 0

Topological Properties
Globularity: 0.0307638	Sterimol/B1: 3.05511	Sterimol/B2: 3.21676	Sterimol/B3: 3.74032
Sterimol/B4: 4.98588	Sterimol/L: 17.7369

Surface and Volume Properties
Accessible surface: 527.518	Positive charged surface: 402.614	Negative charged surface: 119.645	Volume: 277.875
Hydrophobic surface: 445.999	Hydrophilic surface: 81.519

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:

MMs02260743
NCID-ZINC01609696