MMsINC Database Search


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MMsINC code: MMs01372465

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)\C=C\c1nc2c(nc1)cccc2

InChI:

InChI=1/C20H19N3O/c1-13-10-14(2)20(15(3)11-13)23-19(24)9-8-16-12-21-17-6-4-5-7-18(17)22-16/h4-12H,1-3H3,(H,23,24)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.337 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.10767	SlogP: 4.20696	Reactive groups: 0

Topological Properties
Globularity: 0.0334197	Sterimol/B1: 3.0629	Sterimol/B2: 3.76669	Sterimol/B3: 4.10126
Sterimol/B4: 5.05348	Sterimol/L: 19.2868

Surface and Volume Properties
Accessible surface: 601.425	Positive charged surface: 365.853	Negative charged surface: 235.571	Volume: 319.25
Hydrophobic surface: 529.795	Hydrophilic surface: 71.63

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.