MMsINC Database Search


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MMsINC code: MMs00975607

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1ccccc1CC

InChI:

InChI=1/C26H23N3O/c1-3-18-10-8-9-13-24(18)29-26-21-16-20(30-4-2)14-15-23(21)27-17-22(26)25(28-29)19-11-6-5-7-12-19/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.351 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.42247	SlogP: 6.20177	Reactive groups: 0

Topological Properties
Globularity: 0.0986422	Sterimol/B1: 2.45259	Sterimol/B2: 4.42812	Sterimol/B3: 7.12228
Sterimol/B4: 7.52512	Sterimol/L: 18.5874

Surface and Volume Properties
Accessible surface: 668.12	Positive charged surface: 412.047	Negative charged surface: 250.525	Volume: 398
Hydrophobic surface: 586.799	Hydrophilic surface: 81.321

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.