MMsINC Database Search


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MMsINC code: MMs03540314

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

Oc1cc2c([nH]cc2CCC2CC[NH2+]CC2)cc1

InChI:

InChI=1/C15H20N2O/c18-13-3-4-15-14(9-13)12(10-17-15)2-1-11-5-7-16-8-6-11/h3-4,9-11,16-18H,1-2,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.416 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.23434	SlogP: 1.77947	Reactive groups: 0

Topological Properties
Globularity: 0.0748608	Sterimol/B1: 3.10219	Sterimol/B2: 3.78698	Sterimol/B3: 3.86021
Sterimol/B4: 6.03394	Sterimol/L: 14.4811

Surface and Volume Properties
Accessible surface: 496.628	Positive charged surface: 376.67	Negative charged surface: 115.502	Volume: 258.625
Hydrophobic surface: 345.676	Hydrophilic surface: 150.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03540313
PUBCHEM-ZINC06094145