MMsINC Database Search


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MMsINC code: MMs00992961

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C26H28N4O/c1-16-11-12-21(15-17(16)2)28-24(31)14-13-23-18(3)25-20(5)29-30(26(25)27-19(23)4)22-9-7-6-8-10-22/h6-12,15H,13-14H2,1-5H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.62 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -7.32631	SlogP: 5.53387	Reactive groups: 0

Topological Properties
Globularity: 0.0384694	Sterimol/B1: 2.96424	Sterimol/B2: 4.33823	Sterimol/B3: 5.00341
Sterimol/B4: 5.66933	Sterimol/L: 21.4614

Surface and Volume Properties
Accessible surface: 735.796	Positive charged surface: 438.913	Negative charged surface: 291.072	Volume: 420.625
Hydrophobic surface: 679.745	Hydrophilic surface: 56.051

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.