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MMsINC code: MMs01346174

Type: Ionized
Formula: C₂₄H₂₄N₃O+

SMILES:

OC(c1nn(cc1C[NH2+]Cc1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23N3O/c28-24(20-12-6-2-7-13-20)23-21(17-25-16-19-10-4-1-5-11-19)18-27(26-23)22-14-8-3-9-15-22/h1-15,18,24-25,28H,16-17H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1261 kcal/mol

Physical Properties
Molecular Weight: 370.476 g/mol	logS: -4.71464	SlogP: 3.8459	Reactive groups: 0

Topological Properties
Globularity: 0.108303	Sterimol/B1: 3.94226	Sterimol/B2: 4.18542	Sterimol/B3: 4.29224
Sterimol/B4: 9.87861	Sterimol/L: 16.5231

Surface and Volume Properties
Accessible surface: 677.698	Positive charged surface: 388.803	Negative charged surface: 288.895	Volume: 388
Hydrophobic surface: 598.645	Hydrophilic surface: 79.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01346173
ENAMINE-ZINC03277772