MMsINC Database Search


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MMsINC code: MMs01820166

Type: Neutral
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C(NC(C)(C)C)C[N+]=1c2c(cccc2)C(C)(C)C=1C

InChI:

InChI=1/C17H24N2O/c1-12-17(5,6)13-9-7-8-10-14(13)19(12)11-15(20)18-16(2,3)4/h7-10H,11H2,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6442 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.45911	SlogP: 2.9974	Reactive groups: 0

Topological Properties
Globularity: 0.119075	Sterimol/B1: 1.969	Sterimol/B2: 3.32897	Sterimol/B3: 4.17215
Sterimol/B4: 8.49828	Sterimol/L: 14.0506

Surface and Volume Properties
Accessible surface: 524.75	Positive charged surface: 362.588	Negative charged surface: 162.163	Volume: 298.5
Hydrophobic surface: 414.428	Hydrophilic surface: 110.322

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

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Ions/Tautomers related molecules: no related molecules available.