MMsINC Database Search


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MMsINC code: MMs01661478

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C19H20N4O2/c24-19(13-23-14-20-17-3-1-2-4-18(17)23)21-15-5-7-16(8-6-15)22-9-11-25-12-10-22/h1-8,14H,9-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.476 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.91391	SlogP: 2.778	Reactive groups: 0

Topological Properties
Globularity: 0.0842204	Sterimol/B1: 2.37449	Sterimol/B2: 3.5145	Sterimol/B3: 4.53985
Sterimol/B4: 6.62161	Sterimol/L: 17.5049

Surface and Volume Properties
Accessible surface: 593.58	Positive charged surface: 419.078	Negative charged surface: 174.502	Volume: 325.375
Hydrophobic surface: 504.984	Hydrophilic surface: 88.596

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.