MMsINC Database Search


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MMsINC code: MMs01145647

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C21H27N5O2/c1-14-5-4-6-18(15(14)2)24-21(27)26-8-7-19-17(13-26)20(23-16(3)22-19)25-9-11-28-12-10-25/h4-6H,7-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.338 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.48658	SlogP: 3.09503	Reactive groups: 0

Topological Properties
Globularity: 0.0645979	Sterimol/B1: 3.34793	Sterimol/B2: 4.03315	Sterimol/B3: 4.96605
Sterimol/B4: 5.74123	Sterimol/L: 16.897

Surface and Volume Properties
Accessible surface: 666.581	Positive charged surface: 490.265	Negative charged surface: 176.316	Volume: 372.625
Hydrophobic surface: 590.309	Hydrophilic surface: 76.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.