MMsINC Database Search


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MMsINC code: MMs00975692

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.053 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.73592	SlogP: 6.20177	Reactive groups: 0

Topological Properties
Globularity: 0.0265354	Sterimol/B1: 2.54884	Sterimol/B2: 3.90844	Sterimol/B3: 5.77715
Sterimol/B4: 6.49385	Sterimol/L: 20.7256

Surface and Volume Properties
Accessible surface: 689.341	Positive charged surface: 426.581	Negative charged surface: 254.298	Volume: 397.125
Hydrophobic surface: 602.927	Hydrophilic surface: 86.414

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.