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MMsINC code: MMs03818187

Type: Ionized
Formula: C₁₉H₂₄N₃O+

SMILES:

O(C)c1cc(c2[nH]c(-c3ncccc3)c(c2c1)CCCC[NH3+])C

InChI:

InChI=1/C19H23N3O/c1-13-11-14(23-2)12-16-15(7-3-5-9-20)19(22-18(13)16)17-8-4-6-10-21-17/h4,6,8,10-12,22H,3,5,7,9,20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.09701	SlogP: 3.11149	Reactive groups: 0

Topological Properties
Globularity: 0.0583393	Sterimol/B1: 2.66304	Sterimol/B2: 4.10382	Sterimol/B3: 4.49389
Sterimol/B4: 7.74942	Sterimol/L: 14.4939

Surface and Volume Properties
Accessible surface: 609.484	Positive charged surface: 464.31	Negative charged surface: 140.291	Volume: 327
Hydrophobic surface: 496.133	Hydrophilic surface: 113.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03818186
PUBCHEM-ZINC06613135