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MMsINC code: MMs02484979

Type: Ionized
Formula: C₁₉H₂₅N₂O₃+

SMILES:

OC1CC2CC(c3[nH]c4c(c3CC[NH+](C1)C2)cccc4)C(OC)=O

InChI:

InChI=1/C19H24N2O3/c1-24-19(23)16-9-12-8-13(22)11-21(10-12)7-6-15-14-4-2-3-5-17(14)20-18(15)16/h2-5,12-13,16,20,22H,6-11H2,1H3/p+1/t12-,13+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9863 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -2.629	SlogP: 0.63637	Reactive groups: 0

Topological Properties
Globularity: 0.311689	Sterimol/B1: 3.99478	Sterimol/B2: 4.80084	Sterimol/B3: 5.81261
Sterimol/B4: 6.28838	Sterimol/L: 12.8616

Surface and Volume Properties
Accessible surface: 553.099	Positive charged surface: 424.666	Negative charged surface: 125.818	Volume: 327.25
Hydrophobic surface: 453.905	Hydrophilic surface: 99.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02484978
NCID-ZINC05664232