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MMsINC code: MMs00871173

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)CCCCC

InChI:

InChI=1/C19H28N2O/c1-4-5-6-7-19(22)21-17-9-8-14(2)12-15(17)16-13-20(3)11-10-18(16)21/h8-9,12,16,18H,4-7,10-11,13H2,1-3H3/p+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5425 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.99223	SlogP: 2.29252	Reactive groups: 0

Topological Properties
Globularity: 0.0365826	Sterimol/B1: 2.39765	Sterimol/B2: 3.55902	Sterimol/B3: 5.00074
Sterimol/B4: 7.56258	Sterimol/L: 17.2207

Surface and Volume Properties
Accessible surface: 603.016	Positive charged surface: 474.327	Negative charged surface: 128.688	Volume: 330.125
Hydrophobic surface: 509.363	Hydrophilic surface: 93.653

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

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:

MMs00871172
CHEMDIV-ZINC02151468