MMsINC Database Search


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MMsINC code: MMs03203594

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccccc1CC\N=C\Nc1ccc(cc1)-c1[nH]cnc1

InChI:

InChI=1/C19H20N4O/c1-24-19-5-3-2-4-16(19)10-11-20-13-22-17-8-6-15(7-9-17)18-12-21-14-23-18/h2-9,12-14H,10-11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10481e+08 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.45717	SlogP: 3.76817	Reactive groups: 0

Topological Properties
Globularity: 0.031518	Sterimol/B1: 2.4884	Sterimol/B2: 2.97403	Sterimol/B3: 3.78793
Sterimol/B4: 7.37365	Sterimol/L: 17.7562

Surface and Volume Properties
Accessible surface: 607.856	Positive charged surface: 444.904	Negative charged surface: 162.952	Volume: 322.625
Hydrophobic surface: 519.17	Hydrophilic surface: 88.686

Pharmacophoric Properties
Hydrogen bond donors: 3	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.