MMsINC Database Search


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MMsINC code: MMs02169771

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(N=Nc2cc3CCCN(c3cc2)C)cc1

InChI:

InChI=1/C17H19N3O/c1-20-11-3-4-13-12-15(7-10-17(13)20)19-18-14-5-8-16(21-2)9-6-14/h5-10,12H,3-4,11H2,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.025 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.64111	SlogP: 4.49297	Reactive groups: 0

Topological Properties
Globularity: 0.0122096	Sterimol/B1: 2.44499	Sterimol/B2: 2.52628	Sterimol/B3: 3.39114
Sterimol/B4: 6.26841	Sterimol/L: 18.1132

Surface and Volume Properties
Accessible surface: 546.981	Positive charged surface: 395.346	Negative charged surface: 151.635	Volume: 285.125
Hydrophobic surface: 525.34	Hydrophilic surface: 21.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.