MMsINC Database Search


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MMsINC code: MMs01605037

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

Oc1nc(nc2c1cccc2)CN(C(=O)CNC(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C21H22N4O3/c1-13-8-9-15(10-14(13)2)20(27)22-11-19(26)25(3)12-18-23-17-7-5-4-6-16(17)21(28)24-18/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8483 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.844	SlogP: 2.60704	Reactive groups: 0

Topological Properties
Globularity: 0.0488799	Sterimol/B1: 3.40773	Sterimol/B2: 4.17671	Sterimol/B3: 4.41387
Sterimol/B4: 7.84059	Sterimol/L: 18.3613

Surface and Volume Properties
Accessible surface: 673.782	Positive charged surface: 423.105	Negative charged surface: 245.46	Volume: 362.75
Hydrophobic surface: 512.782	Hydrophilic surface: 161

Pharmacophoric Properties
Hydrogen bond donors: 2	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.