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MMsINC code: MMs03628967

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CCC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C21H23N3O2/c1-16-18-5-2-3-6-19(18)26-20(16)21(25)24-12-4-11-23(13-14-24)15-17-7-9-22-10-8-17/h2-3,5-10H,4,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6925 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.91761	SlogP: 2.33362	Reactive groups: 0

Topological Properties
Globularity: 0.0648273	Sterimol/B1: 3.251	Sterimol/B2: 3.66897	Sterimol/B3: 4.22901
Sterimol/B4: 7.72107	Sterimol/L: 14.926

Surface and Volume Properties
Accessible surface: 599.662	Positive charged surface: 431.066	Negative charged surface: 163.459	Volume: 352.875
Hydrophobic surface: 539.064	Hydrophilic surface: 60.598

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

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Parent related molecule:

MMs03628966
PUBCHEM-ZINC06235786