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MMsINC code: MMs01603541

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1COc1nc(nc2c1cccc2)C)Cc1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-16-22-20-10-6-5-9-19(20)21(23-16)26-15-18-14-24(11-12-25-18)13-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.929 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -4.42123	SlogP: 2.06732	Reactive groups: 0

Topological Properties
Globularity: 0.0441071	Sterimol/B1: 2.05385	Sterimol/B2: 3.83867	Sterimol/B3: 4.13593
Sterimol/B4: 8.97143	Sterimol/L: 19.369

Surface and Volume Properties
Accessible surface: 659.314	Positive charged surface: 451.816	Negative charged surface: 202.028	Volume: 356.75
Hydrophobic surface: 589.763	Hydrophilic surface: 69.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01603540
ENAMINE-ZINC05262195