MMsINC Database Search


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MMsINC code: MMs01147939

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H27N5O/c1-16-9-8-12-20(17(16)2)26-24(30)29-14-13-21-19(15-29)23(28(3)4)27-22(25-21)18-10-6-5-7-11-18/h5-12H,13-15H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.061 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.88847	SlogP: 4.68301	Reactive groups: 0

Topological Properties
Globularity: 0.0527971	Sterimol/B1: 3.27269	Sterimol/B2: 4.50823	Sterimol/B3: 4.64454
Sterimol/B4: 7.09563	Sterimol/L: 20.1245

Surface and Volume Properties
Accessible surface: 702.939	Positive charged surface: 479.446	Negative charged surface: 217.473	Volume: 401.125
Hydrophobic surface: 658.68	Hydrophilic surface: 44.259

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.