MMsINC Database Search


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MMsINC code: MMs01251507

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O=C(N1CCC([NH3+])CC1)c1ccccc1

InChI:

InChI=1/C12H16N2O/c13-11-6-8-14(9-7-11)12(15)10-4-2-1-3-5-10/h1-5,11H,6-9,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7685 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.64437	SlogP: 0.5331	Reactive groups: 0

Topological Properties
Globularity: 0.145227	Sterimol/B1: 2.8242	Sterimol/B2: 3.54171	Sterimol/B3: 3.88407
Sterimol/B4: 4.86195	Sterimol/L: 13.0456

Surface and Volume Properties
Accessible surface: 428.663	Positive charged surface: 311.382	Negative charged surface: 117.281	Volume: 214
Hydrophobic surface: 329.972	Hydrophilic surface: 98.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01251506
ENAMINE-ZINC02511733