MMsINC Database Search


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MMsINC code: MMs01202741

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(N(Cc1ccccc1C)c1ccc(cc1)-c1ccccc1)c1n(nc(c1)C)C

InChI:

InChI=1/C26H25N3O/c1-19-9-7-8-12-23(19)18-29(26(30)25-17-20(2)27-28(25)3)24-15-13-22(14-16-24)21-10-5-4-6-11-21/h4-17H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8299 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.71344	SlogP: 6.17654	Reactive groups: 0

Topological Properties
Globularity: 0.170729	Sterimol/B1: 2.37384	Sterimol/B2: 5.46425	Sterimol/B3: 6.61092
Sterimol/B4: 7.43126	Sterimol/L: 17.9752

Surface and Volume Properties
Accessible surface: 694.185	Positive charged surface: 417.697	Negative charged surface: 271.36	Volume: 412.625
Hydrophobic surface: 660.056	Hydrophilic surface: 34.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.