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MMsINC code: MMs01072035

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C22H25N3O/c1-16-17(2)23-21-9-8-19(14-20(16)21)22(26)25-12-10-24(11-13-25)15-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6392 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.97902	SlogP: 2.59204	Reactive groups: 0

Topological Properties
Globularity: 0.101582	Sterimol/B1: 2.28821	Sterimol/B2: 4.02571	Sterimol/B3: 6.34447
Sterimol/B4: 7.13484	Sterimol/L: 16.848

Surface and Volume Properties
Accessible surface: 642.415	Positive charged surface: 431.824	Negative charged surface: 205.205	Volume: 363.5
Hydrophobic surface: 562.701	Hydrophilic surface: 79.714

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:

MMs01072034
CHEMDIV-ZINC07007428