MMsINC Database Search


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MMsINC code: MMs00684074

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C26H23N3O/c30-26(29-17-15-28(16-18-29)21-11-5-2-6-12-21)23-19-25(20-9-3-1-4-10-20)27-24-14-8-7-13-22(23)24/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.869 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -6.27933	SlogP: 4.8642	Reactive groups: 0

Topological Properties
Globularity: 0.109872	Sterimol/B1: 2.40402	Sterimol/B2: 4.00096	Sterimol/B3: 4.61277
Sterimol/B4: 10.6898	Sterimol/L: 17.5208

Surface and Volume Properties
Accessible surface: 666.023	Positive charged surface: 389.854	Negative charged surface: 267.456	Volume: 391.875
Hydrophobic surface: 610.291	Hydrophilic surface: 55.732

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.