MMsINC Database Search


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MMsINC code: MMs00970579

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)CC)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.25 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.37094	SlogP: 5.86837	Reactive groups: 0

Topological Properties
Globularity: 0.0243285	Sterimol/B1: 3.21861	Sterimol/B2: 3.29932	Sterimol/B3: 3.95789
Sterimol/B4: 7.7572	Sterimol/L: 23.674

Surface and Volume Properties
Accessible surface: 722.088	Positive charged surface: 422.168	Negative charged surface: 299.92	Volume: 403.875
Hydrophobic surface: 623.857	Hydrophilic surface: 98.231

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.