MMsINC Database Search


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MMsINC code: MMs02882396

Type: Ionized
Formula: C₁₃H₂₃N₂O+

SMILES:

OC(CNCC[NH2+]Cc1ccc(cc1)C)C

InChI:

InChI=1/C13H22N2O/c1-11-3-5-13(6-4-11)10-15-8-7-14-9-12(2)16/h3-6,12,14-16H,7-10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5439 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -1.46652	SlogP: 0.29522	Reactive groups: 0

Topological Properties
Globularity: 0.0492251	Sterimol/B1: 2.44603	Sterimol/B2: 3.17187	Sterimol/B3: 4.04731
Sterimol/B4: 4.97272	Sterimol/L: 18.2531

Surface and Volume Properties
Accessible surface: 527.262	Positive charged surface: 392.706	Negative charged surface: 134.556	Volume: 252.5
Hydrophobic surface: 417.804	Hydrophilic surface: 109.458

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

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:

MMs02882395
PUBCHEM-ZINC02181860