MMsINC Database Search


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MMsINC code: MMs00245618

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccc(cc1)C)Cc1cccnc1)ccc(C)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.775 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -5.67733	SlogP: 4.95136	Reactive groups: 0

Topological Properties
Globularity: 0.103156	Sterimol/B1: 2.31148	Sterimol/B2: 2.46042	Sterimol/B3: 6.0315
Sterimol/B4: 11.3222	Sterimol/L: 17.1787

Surface and Volume Properties
Accessible surface: 675.855	Positive charged surface: 416.327	Negative charged surface: 259.528	Volume: 408
Hydrophobic surface: 583.299	Hydrophilic surface: 92.556

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.