MMsINC Database Search


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MMsINC code: MMs01812156

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O1Cc2c(CC1(C)C)c1c3ncnc(NCc4ncccc4)c3oc1nc2C

InChI:

InChI=1/C21H21N5O2/c1-12-15-10-27-21(2,3)8-14(15)16-17-18(28-20(16)26-12)19(25-11-24-17)23-9-13-6-4-5-7-22-13/h4-7,11H,8-10H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.484 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.09319	SlogP: 4.47059	Reactive groups: 0

Topological Properties
Globularity: 0.0382481	Sterimol/B1: 2.24322	Sterimol/B2: 3.44925	Sterimol/B3: 3.76312
Sterimol/B4: 9.37987	Sterimol/L: 18.6286

Surface and Volume Properties
Accessible surface: 635.835	Positive charged surface: 459.502	Negative charged surface: 171.32	Volume: 354
Hydrophobic surface: 447.566	Hydrophilic surface: 188.269

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.