MMsINC Database Search


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MMsINC code: MMs01061362

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(c2n(nc(c2C(=C1)C)C)C)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C19H22N4O2/c1-11-7-6-8-15(13(11)3)20-16(24)10-23-17(25)9-12(2)18-14(4)21-22(5)19(18)23/h6-9H,10H2,1-5H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.185 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.02512	SlogP: 3.09316	Reactive groups: 0

Topological Properties
Globularity: 0.0839423	Sterimol/B1: 3.32173	Sterimol/B2: 4.57981	Sterimol/B3: 4.96504
Sterimol/B4: 4.99979	Sterimol/L: 16.4694

Surface and Volume Properties
Accessible surface: 581.285	Positive charged surface: 356.253	Negative charged surface: 225.032	Volume: 329.75
Hydrophobic surface: 499.238	Hydrophilic surface: 82.047

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.