MMsINC Database Search


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MMsINC code: MMs01386820

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(CC(=O)NCCC(c1ccccc1)c1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C25H23N3O2/c29-24(17-30-25-22-13-7-8-14-23(22)27-18-28-25)26-16-15-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21H,15-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3639 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.34223	SlogP: 4.347	Reactive groups: 0

Topological Properties
Globularity: 0.0527612	Sterimol/B1: 2.46453	Sterimol/B2: 3.22338	Sterimol/B3: 5.52649
Sterimol/B4: 8.60514	Sterimol/L: 20.4466

Surface and Volume Properties
Accessible surface: 720.546	Positive charged surface: 445.495	Negative charged surface: 269.919	Volume: 392.375
Hydrophobic surface: 595.395	Hydrophilic surface: 125.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.