MMsINC Database Search


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MMsINC code: MMs00320498

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)Cc1cccnc1)cc(cc2)CC

InChI:

InChI=1/C26H25N3O2/c1-3-19-9-10-24-22(13-19)14-23(25(30)28-24)17-29(16-20-7-5-11-27-15-20)26(31)21-8-4-6-18(2)12-21/h4-15H,3,16-17H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.583 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.03208	SlogP: 4.89689	Reactive groups: 0

Topological Properties
Globularity: 0.0756956	Sterimol/B1: 3.3299	Sterimol/B2: 4.46811	Sterimol/B3: 6.1738
Sterimol/B4: 7.55676	Sterimol/L: 16.8982

Surface and Volume Properties
Accessible surface: 687.996	Positive charged surface: 437.698	Negative charged surface: 250.298	Volume: 405.375
Hydrophobic surface: 565.914	Hydrophilic surface: 122.082

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.