MMsINC Database Search


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MMsINC code: MMs01164026

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C25H28N4O/c1-17(2)28(4)24-21-16-29(25(30)20-12-10-18(3)11-13-20)15-14-22(21)26-23(27-24)19-8-6-5-7-9-19/h5-13,17H,14-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.342 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.48524	SlogP: 4.76149	Reactive groups: 0

Topological Properties
Globularity: 0.133896	Sterimol/B1: 2.24318	Sterimol/B2: 4.3787	Sterimol/B3: 6.12078
Sterimol/B4: 7.00323	Sterimol/L: 17.8467

Surface and Volume Properties
Accessible surface: 673.544	Positive charged surface: 435.609	Negative charged surface: 232.523	Volume: 406.125
Hydrophobic surface: 592.846	Hydrophilic surface: 80.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.