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MMsINC code: MMs01083794

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0101 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.36738	SlogP: 0.05234	Reactive groups: 0

Topological Properties
Globularity: 0.133574	Sterimol/B1: 3.12544	Sterimol/B2: 4.06686	Sterimol/B3: 4.89083
Sterimol/B4: 7.26463	Sterimol/L: 14.7928

Surface and Volume Properties
Accessible surface: 582.327	Positive charged surface: 357.613	Negative charged surface: 224.714	Volume: 319.375
Hydrophobic surface: 414.743	Hydrophilic surface: 167.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01083793
CHEMSTAR-ZINC03140802