MMsINC Database Search


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MMsINC code: MMs02031146

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)C=C(N3c1ccc(cc1)CC)c1ccccc1)C

InChI:

InChI=1/C22H19N5O2/c1-3-14-9-11-16(12-10-14)27-17(15-7-5-4-6-8-15)13-26-18-19(23-21(26)27)25(2)22(29)24-20(18)28/h4-13H,3H2,1-2H3,(H,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.683 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -6.39133	SlogP: 3.85237	Reactive groups: 0

Topological Properties
Globularity: 0.041738	Sterimol/B1: 3.02586	Sterimol/B2: 3.51595	Sterimol/B3: 3.73766
Sterimol/B4: 9.5895	Sterimol/L: 16.6703

Surface and Volume Properties
Accessible surface: 627.473	Positive charged surface: 388.517	Negative charged surface: 238.956	Volume: 360.75
Hydrophobic surface: 455.092	Hydrophilic surface: 172.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.