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MMsINC code: MMs00810921

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O1c2c(cc(C)c(NCC)c2)C(C)=C(C[NH+]2CCCCC2)C1=O

InChI:

InChI=1/C19H26N2O2/c1-4-20-17-11-18-15(10-13(17)2)14(3)16(19(22)23-18)12-21-8-6-5-7-9-21/h10-11,20H,4-9,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2723 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.02278	SlogP: 2.18812	Reactive groups: 0

Topological Properties
Globularity: 0.053514	Sterimol/B1: 2.51592	Sterimol/B2: 3.62586	Sterimol/B3: 4.16031
Sterimol/B4: 7.13995	Sterimol/L: 17.4638

Surface and Volume Properties
Accessible surface: 595.4	Positive charged surface: 448.553	Negative charged surface: 146.847	Volume: 330.625
Hydrophobic surface: 505.532	Hydrophilic surface: 89.868

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:

MMs00810920
CHEMBRIDGE-ZINC04913334