MMsINC Database Search


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MMsINC code: MMs00904296

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H21N3O/c1-17-6-5-9-20(14-17)26-16-25-21-15-19(10-11-22(21)26)23(27)24-13-12-18-7-3-2-4-8-18/h2-11,14-16H,12-13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7279 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.97187	SlogP: 4.30639	Reactive groups: 0

Topological Properties
Globularity: 0.0355062	Sterimol/B1: 2.42301	Sterimol/B2: 3.56313	Sterimol/B3: 4.90282
Sterimol/B4: 5.66087	Sterimol/L: 21.7974

Surface and Volume Properties
Accessible surface: 667.023	Positive charged surface: 389.883	Negative charged surface: 277.139	Volume: 360.125
Hydrophobic surface: 594.452	Hydrophilic surface: 72.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.