MMsINC Database Search


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MMsINC code: MMs00964388

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H19N3O/c1-3-13-8-10-14(11-9-13)21-18-12-16(19(23)20-2)15-6-4-5-7-17(15)22-18/h4-12H,3H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9051 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.04027	SlogP: 3.90037	Reactive groups: 0

Topological Properties
Globularity: 0.0262901	Sterimol/B1: 2.41835	Sterimol/B2: 3.97714	Sterimol/B3: 4.70658
Sterimol/B4: 6.73185	Sterimol/L: 17.1223

Surface and Volume Properties
Accessible surface: 571.571	Positive charged surface: 377.035	Negative charged surface: 189.427	Volume: 308.875
Hydrophobic surface: 470.955	Hydrophilic surface: 100.616

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.