MMsINC Database Search


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MMsINC code: MMs03866454

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

Oc1c2ncccc2c(cc1)C[NH2+]C1CCCCC1

InChI:

InChI=1/C16H20N2O/c19-15-9-8-12(14-7-4-10-17-16(14)15)11-18-13-5-2-1-3-6-13/h4,7-10,13,18-19H,1-3,5-6,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8593 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.79872	SlogP: 2.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0726488	Sterimol/B1: 2.51576	Sterimol/B2: 3.27404	Sterimol/B3: 3.29621
Sterimol/B4: 7.44859	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 491.821	Positive charged surface: 363.66	Negative charged surface: 123.979	Volume: 268.625
Hydrophobic surface: 415.316	Hydrophilic surface: 76.505

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

search links for this molecule:

Parent related molecule:

MMs03866453
PUBCHEM-ZINC06815917