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MMsINC code: MMs03091007

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C1NC2=C(C34[NH+](CCCC3C(CC(C4)C)C2)C)C=C1

InChI:

InChI=1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9727 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.19085	SlogP: 1.0398	Reactive groups: 0

Topological Properties
Globularity: 0.654495	Sterimol/B1: 2.5689	Sterimol/B2: 2.80016	Sterimol/B3: 6.07933
Sterimol/B4: 8.24509	Sterimol/L: 11.0015

Surface and Volume Properties
Accessible surface: 474.781	Positive charged surface: 371.145	Negative charged surface: 103.635	Volume: 283.25
Hydrophobic surface: 350.089	Hydrophilic surface: 124.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03091006
PUBCHEM-ZINC04098401