MMsINC Database Search


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MMsINC code: MMs00978600

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N4O/c1-12(2)13-7-9-14(10-8-13)24-11-17(25)18(19(24)21)20-22-15-5-3-4-6-16(15)23-20/h3-10,12H,11,21H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9589 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.64454	SlogP: 3.4029	Reactive groups: 1

Topological Properties
Globularity: 0.0294619	Sterimol/B1: 2.43581	Sterimol/B2: 2.80324	Sterimol/B3: 4.53111
Sterimol/B4: 6.81803	Sterimol/L: 19.4383

Surface and Volume Properties
Accessible surface: 603.491	Positive charged surface: 390.606	Negative charged surface: 212.885	Volume: 325.625
Hydrophobic surface: 441.395	Hydrophilic surface: 162.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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.