MMsINC Database Search


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MMsINC code: MMs01935871

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)Cn1c2c(cc(cc2C)C)c2nc3c(nc12)cccc3

InChI:

InChI=1/C25H23N3O2/c1-15-11-16(2)24-18(12-15)23-25(27-20-8-6-5-7-19(20)26-23)28(24)14-17-9-10-21(29-3)22(13-17)30-4/h5-13H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.228 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.89614	SlogP: 5.68644	Reactive groups: 0

Topological Properties
Globularity: 0.131418	Sterimol/B1: 2.18641	Sterimol/B2: 2.3867	Sterimol/B3: 5.58497
Sterimol/B4: 12.3271	Sterimol/L: 15.8548

Surface and Volume Properties
Accessible surface: 655.767	Positive charged surface: 441.396	Negative charged surface: 208.86	Volume: 389.875
Hydrophobic surface: 595.133	Hydrophilic surface: 60.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.