MMsINC Database Search


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MMsINC code: MMs02350258

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)CCCCC

InChI:

InChI=1/C11H16N2O/c1-2-3-4-7-13-8-5-10(6-9-13)11(12)14/h5-6,8-9H,2-4,7H2,1H3,(H-,12,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0995 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.8079	SlogP: 1.5296	Reactive groups: 0

Topological Properties
Globularity: 0.0530076	Sterimol/B1: 2.64428	Sterimol/B2: 3.12441	Sterimol/B3: 3.74874
Sterimol/B4: 4.09465	Sterimol/L: 15.2336

Surface and Volume Properties
Accessible surface: 434.512	Positive charged surface: 324.633	Negative charged surface: 109.879	Volume: 207.375
Hydrophobic surface: 273.814	Hydrophilic surface: 160.698

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.