MMsINC Database Search


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MMsINC code: MMs01525035

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19N3O2/c27-21(15-26-16-24-20-14-8-7-13-19(20)23(26)28)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,22H,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6655 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.69011	SlogP: 3.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0963052	Sterimol/B1: 2.10653	Sterimol/B2: 3.85572	Sterimol/B3: 4.0466
Sterimol/B4: 9.10665	Sterimol/L: 17.5111

Surface and Volume Properties
Accessible surface: 648.44	Positive charged surface: 362.88	Negative charged surface: 285.56	Volume: 359
Hydrophobic surface: 551.765	Hydrophilic surface: 96.675

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.