MMsINC Database Search


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MMsINC code: MMs01802919

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O(CCC)c1ccccc1Cn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3

InChI:

InChI=1/C25H23N3O/c1-3-14-29-23-11-7-4-8-18(23)16-28-22-13-12-17(2)15-19(22)24-25(28)27-21-10-6-5-9-20(21)26-24/h4-13,15H,3,14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.664 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -7.21427	SlogP: 6.14962	Reactive groups: 0

Topological Properties
Globularity: 0.122534	Sterimol/B1: 2.44767	Sterimol/B2: 6.90711	Sterimol/B3: 6.99427
Sterimol/B4: 7.62304	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 687.303	Positive charged surface: 434.743	Negative charged surface: 247.849	Volume: 383.75
Hydrophobic surface: 621.071	Hydrophilic surface: 66.232

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.