MMsINC Database Search


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MMsINC code: MMs01189662

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2ncccc2ccc1)Cc1ncccc1

InChI:

InChI=1/C25H21N3O3/c29-25(21-8-3-5-19-6-4-12-27-24(19)21)28(17-20-7-1-2-11-26-20)16-18-9-10-22-23(15-18)31-14-13-30-22/h1-12,15H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.271 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -4.69374	SlogP: 4.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0590679	Sterimol/B1: 2.72099	Sterimol/B2: 3.53187	Sterimol/B3: 4.11246
Sterimol/B4: 10.3382	Sterimol/L: 17.9758

Surface and Volume Properties
Accessible surface: 663.416	Positive charged surface: 452.553	Negative charged surface: 204.916	Volume: 390.875
Hydrophobic surface: 594.621	Hydrophilic surface: 68.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.