MMsINC Database Search


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MMsINC code: MMs00899390

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C19H18N4O3/c20-17(24)12-7-9-22(10-8-12)18(25)13-5-6-16-21-15-4-2-1-3-14(15)19(26)23(16)11-13/h1-6,11-12H,7-10H2,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6063 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.67628	SlogP: 1.35	Reactive groups: 0

Topological Properties
Globularity: 0.0949537	Sterimol/B1: 3.04426	Sterimol/B2: 3.54002	Sterimol/B3: 5.63326
Sterimol/B4: 5.97338	Sterimol/L: 17.4991

Surface and Volume Properties
Accessible surface: 584.183	Positive charged surface: 365.385	Negative charged surface: 218.798	Volume: 320.5
Hydrophobic surface: 395.799	Hydrophilic surface: 188.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.