MMsINC Database Search


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MMsINC code: MMs01604406

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1cc(N(C)C)ccc1)C

InChI:

InChI=1/C19H20N4O2/c1-22(2)14-8-6-7-13(11-14)19(25)23(3)12-17-20-16-10-5-4-9-15(16)18(24)21-17/h4-11H,12H2,1-3H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.811 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.95334	SlogP: 2.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0967251	Sterimol/B1: 3.26289	Sterimol/B2: 3.671	Sterimol/B3: 4.00633
Sterimol/B4: 6.84696	Sterimol/L: 15.4799

Surface and Volume Properties
Accessible surface: 579.457	Positive charged surface: 411.122	Negative charged surface: 168.335	Volume: 325.5
Hydrophobic surface: 468.356	Hydrophilic surface: 111.101

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.