MMsINC Database Search


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MMsINC code: MMs03258608

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CC(C)C

InChI:

InChI=1/C21H20N4O3/c1-12(2)11-25-16-10-6-3-7-13(16)18(26)17(20(25)28)19(27)24-21-22-14-8-4-5-9-15(14)23-21/h3-10,12,28H,11H2,1-2H3,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3269 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.76011	SlogP: 3.6299	Reactive groups: 1

Topological Properties
Globularity: 0.0473127	Sterimol/B1: 2.81374	Sterimol/B2: 2.98523	Sterimol/B3: 4.20536
Sterimol/B4: 8.38336	Sterimol/L: 17.8434

Surface and Volume Properties
Accessible surface: 626.824	Positive charged surface: 364.827	Negative charged surface: 261.997	Volume: 351.125
Hydrophobic surface: 437.02	Hydrophilic surface: 189.804

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.