MMsINC Database Search


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MMsINC code: MMs01036391

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCc1ccc(cc1)C)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C25H26N4O/c1-16-10-12-20(13-11-16)15-26-23(30)14-22-17(2)27-25-24(21-8-6-5-7-9-21)18(3)28-29(25)19(22)4/h5-13H,14-15H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.92 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.26243	SlogP: 5.47684	Reactive groups: 0

Topological Properties
Globularity: 0.0381108	Sterimol/B1: 3.31953	Sterimol/B2: 4.20297	Sterimol/B3: 4.22031
Sterimol/B4: 5.46166	Sterimol/L: 21.5029

Surface and Volume Properties
Accessible surface: 730.285	Positive charged surface: 445.024	Negative charged surface: 285.26	Volume: 406.25
Hydrophobic surface: 667.569	Hydrophilic surface: 62.716

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.