MMsINC Database Search


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MMsINC code: MMs01679990

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C26H21N3O/c30-26(29-16-12-20(13-17-29)19-6-2-1-3-7-19)23-18-25(21-10-14-27-15-11-21)28-24-9-5-4-8-22(23)24/h1-12,14-15,18H,13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.822 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -5.46467	SlogP: 5.2263	Reactive groups: 0

Topological Properties
Globularity: 0.11382	Sterimol/B1: 2.097	Sterimol/B2: 5.76996	Sterimol/B3: 6.349
Sterimol/B4: 7.61344	Sterimol/L: 17.0695

Surface and Volume Properties
Accessible surface: 674.785	Positive charged surface: 422.1	Negative charged surface: 241.526	Volume: 388.25
Hydrophobic surface: 601.427	Hydrophilic surface: 73.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.