MMsINC Database Search


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MMsINC code: MMs00966246

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)CN1N=Cc2c(n(c3c2cccc3)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5165 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.11434	SlogP: 2.9186	Reactive groups: 0

Topological Properties
Globularity: 0.0208662	Sterimol/B1: 1.969	Sterimol/B2: 3.06521	Sterimol/B3: 3.48496
Sterimol/B4: 7.19801	Sterimol/L: 21.3338

Surface and Volume Properties
Accessible surface: 659.557	Positive charged surface: 442.843	Negative charged surface: 211.153	Volume: 355.625
Hydrophobic surface: 527.666	Hydrophilic surface: 131.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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.