MMsINC Database Search


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MMsINC code: MMs03264301

Type: Neutral
Formula: C₁₀H₁₅N₂O+

SMILES:

O\N=C\c1[n+](cccc1)CCCC

InChI:

InChI=1/C10H14N2O/c1-2-3-7-12-8-5-4-6-10(12)9-11-13/h4-6,8-9H,2-3,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1695 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.01481	SlogP: 1.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0947418	Sterimol/B1: 2.10092	Sterimol/B2: 3.88499	Sterimol/B3: 4.63105
Sterimol/B4: 6.08116	Sterimol/L: 12.2424

Surface and Volume Properties
Accessible surface: 411.791	Positive charged surface: 285.534	Negative charged surface: 126.258	Volume: 193.25
Hydrophobic surface: 274.579	Hydrophilic surface: 137.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.