MMsINC Database Search


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MMsINC code: MMs00907389

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6081 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.30079	SlogP: 3.8267	Reactive groups: 0

Topological Properties
Globularity: 0.0107832	Sterimol/B1: 2.42638	Sterimol/B2: 2.59652	Sterimol/B3: 5.98356
Sterimol/B4: 8.09997	Sterimol/L: 15.8925

Surface and Volume Properties
Accessible surface: 581.043	Positive charged surface: 385.717	Negative charged surface: 184.213	Volume: 309.125
Hydrophobic surface: 487.301	Hydrophilic surface: 93.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.