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MMsINC code: MMs00923049

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O(CC1C2[NH+](CCC1)CCCC2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H24N2O/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7523 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.28016	SlogP: 2.461	Reactive groups: 0

Topological Properties
Globularity: 0.0854359	Sterimol/B1: 2.5084	Sterimol/B2: 3.10454	Sterimol/B3: 4.41995
Sterimol/B4: 7.3683	Sterimol/L: 15.6391

Surface and Volume Properties
Accessible surface: 547.297	Positive charged surface: 418.906	Negative charged surface: 123.206	Volume: 312.25
Hydrophobic surface: 514.074	Hydrophilic surface: 33.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00923048
CHEMDIV-ZINC04029148