MMsINC Database Search


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MMsINC code: MMs03035532

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(NN\C(=C/CC)\c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C17H19N3O/c1-3-5-16(14-9-7-13(2)8-10-14)19-20-17(21)15-6-4-11-18-12-15/h4-12,19H,3H2,1-2H3,(H,20,21)/b16-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2373 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.30593	SlogP: 3.07552	Reactive groups: 0

Topological Properties
Globularity: 0.0454341	Sterimol/B1: 2.43989	Sterimol/B2: 2.57478	Sterimol/B3: 3.67509
Sterimol/B4: 10.3236	Sterimol/L: 14.2816

Surface and Volume Properties
Accessible surface: 549.089	Positive charged surface: 352.691	Negative charged surface: 196.397	Volume: 289.125
Hydrophobic surface: 451.879	Hydrophilic surface: 97.21

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