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MMsINC code: MMs02283008

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C)c1cc2c(nccc2C[NH2+]CC(O)CC)cc1

InChI:

InChI=1/C15H20N2O2/c1-3-12(18)10-16-9-11-6-7-17-15-5-4-13(19-2)8-14(11)15/h4-8,12,16,18H,3,9-10H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.004 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.06635	SlogP: 1.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0696295	Sterimol/B1: 2.22961	Sterimol/B2: 4.44852	Sterimol/B3: 4.62006
Sterimol/B4: 7.27976	Sterimol/L: 15.085

Surface and Volume Properties
Accessible surface: 526.389	Positive charged surface: 402.971	Negative charged surface: 119.954	Volume: 271.25
Hydrophobic surface: 419.391	Hydrophilic surface: 106.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02283007
NCID-ZINC01640953