MMsINC Database Search


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MMsINC code: MMs01129860

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C26H27N3O2/c1-17-6-8-20(9-7-17)25(30)31-21-12-10-19(11-13-21)23-24(28-26(3,4)5)29-15-14-18(2)16-22(29)27-23/h6-16,28H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=345.769 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -7.01863	SlogP: 6.17572	Reactive groups: 0

Topological Properties
Globularity: 0.0242921	Sterimol/B1: 3.43637	Sterimol/B2: 3.7036	Sterimol/B3: 5.55973
Sterimol/B4: 5.63724	Sterimol/L: 21.8441

Surface and Volume Properties
Accessible surface: 720.453	Positive charged surface: 430.452	Negative charged surface: 290.001	Volume: 411.75
Hydrophobic surface: 625.269	Hydrophilic surface: 95.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.