MMsINC Database Search


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MMsINC code: MMs02884072

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(CCCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1ccccc1C

InChI:

InChI=1/C25H23N3O2/c1-17-8-3-6-11-23(17)30-15-7-14-28-22-13-12-18(29-2)16-19(22)24-25(28)27-21-10-5-4-9-20(21)26-24/h3-6,8-13,16H,7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.116 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.65043	SlogP: 5.79022	Reactive groups: 0

Topological Properties
Globularity: 0.0772468	Sterimol/B1: 2.08909	Sterimol/B2: 6.6181	Sterimol/B3: 7.75135
Sterimol/B4: 7.9576	Sterimol/L: 17.3921

Surface and Volume Properties
Accessible surface: 712.744	Positive charged surface: 461.566	Negative charged surface: 245.641	Volume: 391.875
Hydrophobic surface: 661.325	Hydrophilic surface: 51.419

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.