MMsINC Database Search


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MMsINC code: MMs01009332

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O(C)c1ccccc1-c1nn2c(N=C(C)C(CCC(=O)Nc3cccnc3)=C2C)c1

InChI:

InChI=1/C23H23N5O2/c1-15-18(10-11-23(29)26-17-7-6-12-24-14-17)16(2)28-22(25-15)13-20(27-28)19-8-4-5-9-21(19)30-3/h4-9,12-14H,10-11H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.51 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -4.17404	SlogP: 4.7096	Reactive groups: 0

Topological Properties
Globularity: 0.0292931	Sterimol/B1: 2.42279	Sterimol/B2: 2.68574	Sterimol/B3: 4.65392
Sterimol/B4: 8.8621	Sterimol/L: 22.013

Surface and Volume Properties
Accessible surface: 694.654	Positive charged surface: 458.665	Negative charged surface: 235.989	Volume: 390.875
Hydrophobic surface: 600.952	Hydrophilic surface: 93.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.