MMsINC Database Search


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MMsINC code: MMs01059001

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NC1CC1)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C19H20N4O/c1-2-17-22-16-4-3-11-20-19(16)23(17)15-9-5-13(6-10-15)12-18(24)21-14-7-8-14/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5609 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.45541	SlogP: 2.80394	Reactive groups: 0

Topological Properties
Globularity: 0.050192	Sterimol/B1: 2.55925	Sterimol/B2: 3.09002	Sterimol/B3: 4.24558
Sterimol/B4: 9.03892	Sterimol/L: 17.187

Surface and Volume Properties
Accessible surface: 605.566	Positive charged surface: 417.307	Negative charged surface: 188.259	Volume: 322
Hydrophobic surface: 462.674	Hydrophilic surface: 142.892

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.