MMsINC Database Search


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MMsINC code: MMs00639059

Type: Neutral
Formula: C₂₆H₂₂N₂O

SMILES:

O=C(N1CCCc2c1cccc2)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C26H22N2O/c1-18-8-6-10-20(16-18)24-17-22(21-12-3-4-13-23(21)27-24)26(29)28-15-7-11-19-9-2-5-14-25(19)28/h2-6,8-10,12-14,16-17H,7,11,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.337 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -7.09216	SlogP: 5.80319	Reactive groups: 0

Topological Properties
Globularity: 0.076076	Sterimol/B1: 4.07287	Sterimol/B2: 4.10148	Sterimol/B3: 4.37028
Sterimol/B4: 8.48976	Sterimol/L: 17.7984

Surface and Volume Properties
Accessible surface: 643.114	Positive charged surface: 370.449	Negative charged surface: 262.356	Volume: 379.25
Hydrophobic surface: 607.696	Hydrophilic surface: 35.418

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: 0

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Ions/Tautomers related molecules: no related molecules available.