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MMsINC code: MMs02711200

Type: Ionized
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(C(=O)c1c2n(Cc3c(N4C2C[NH+](CC4)C)cccc3)c2c1cccc2)C

InChI:

InChI=1/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.798 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -3.94349	SlogP: 2.2275	Reactive groups: 0

Topological Properties
Globularity: 0.261207	Sterimol/B1: 2.45345	Sterimol/B2: 2.99511	Sterimol/B3: 6.3447
Sterimol/B4: 10.0592	Sterimol/L: 13.8214

Surface and Volume Properties
Accessible surface: 607.155	Positive charged surface: 436.465	Negative charged surface: 164.445	Volume: 362.375
Hydrophobic surface: 527.328	Hydrophilic surface: 79.827

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

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:

MMs02711199
PUBCHEM-ZINC00596677