MMsINC Database Search


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MMsINC code: MMs00308070

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C1Nc2c(C=C1C[NH2+]C1CCCC1)cc(cc2)CC

InChI:

InChI=1/C17H22N2O/c1-2-12-7-8-16-13(9-12)10-14(17(20)19-16)11-18-15-5-3-4-6-15/h7-10,15,18H,2-6,11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4051 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.91239	SlogP: 2.09047	Reactive groups: 0

Topological Properties
Globularity: 0.0344321	Sterimol/B1: 2.11687	Sterimol/B2: 2.21846	Sterimol/B3: 4.45455
Sterimol/B4: 6.1363	Sterimol/L: 16.9582

Surface and Volume Properties
Accessible surface: 541.613	Positive charged surface: 395.392	Negative charged surface: 146.221	Volume: 287.375
Hydrophobic surface: 445.99	Hydrophilic surface: 95.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00308069
ASINEX-ZINC04131488