MMsINC Database Search


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MMsINC code: MMs01688075

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C21H20N4O3/c1-4-25-13(3)22-16-11-14(9-10-17(16)25)20(26)23-24-21(27)19-12(2)15-7-5-6-8-18(15)28-19/h5-11H,4H2,1-3H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1818 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.97533	SlogP: 3.76044	Reactive groups: 0

Topological Properties
Globularity: 0.00801413	Sterimol/B1: 2.0441	Sterimol/B2: 2.82837	Sterimol/B3: 3.715
Sterimol/B4: 6.29317	Sterimol/L: 21.195

Surface and Volume Properties
Accessible surface: 663.788	Positive charged surface: 390.415	Negative charged surface: 267.028	Volume: 358.5
Hydrophobic surface: 512.129	Hydrophilic surface: 151.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.