MMsINC Database Search


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MMsINC code: MMs01623670

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)CCc1ccccc1)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8601 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.15991	SlogP: 4.54647	Reactive groups: 0

Topological Properties
Globularity: 0.053931	Sterimol/B1: 3.09683	Sterimol/B2: 3.21503	Sterimol/B3: 3.91615
Sterimol/B4: 9.83824	Sterimol/L: 18.8434

Surface and Volume Properties
Accessible surface: 695.408	Positive charged surface: 407.249	Negative charged surface: 283.04	Volume: 397.125
Hydrophobic surface: 592.193	Hydrophilic surface: 103.215

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.