MMsINC Database Search


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MMsINC code: MMs00904346

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H23N3O/c1-17-7-6-10-21(15-17)27-18(2)26-22-16-20(11-12-23(22)27)24(28)25-14-13-19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9129 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.96416	SlogP: 4.61481	Reactive groups: 0

Topological Properties
Globularity: 0.0413264	Sterimol/B1: 2.17609	Sterimol/B2: 2.7096	Sterimol/B3: 5.71425
Sterimol/B4: 7.06406	Sterimol/L: 21.4436

Surface and Volume Properties
Accessible surface: 687.296	Positive charged surface: 405.435	Negative charged surface: 281.861	Volume: 378.25
Hydrophobic surface: 616.231	Hydrophilic surface: 71.065

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.