MMsINC Database Search


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MMsINC code: MMs01607989

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

o1nc(nc1CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)-c1ccccc1C

InChI:

InChI=1/C21H20N4O3/c1-13-8-10-15(11-9-13)21(3)19(26)25(20(27)23-21)12-17-22-18(24-28-17)16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3,(H,23,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0421 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -6.64419	SlogP: 3.89854	Reactive groups: 0

Topological Properties
Globularity: 0.0540157	Sterimol/B1: 3.93542	Sterimol/B2: 3.95475	Sterimol/B3: 4.60236
Sterimol/B4: 4.73085	Sterimol/L: 19.7505

Surface and Volume Properties
Accessible surface: 643.233	Positive charged surface: 368.315	Negative charged surface: 274.918	Volume: 352.625
Hydrophobic surface: 504.574	Hydrophilic surface: 138.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.