MMsINC Database Search


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MMsINC code: MMs01170460

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H23N3O/c1-19-9-8-14-22(17-19)28-24(18-23(27-28)21-12-6-3-7-13-21)25(29)26-16-15-20-10-4-2-5-11-20/h2-14,17-18H,15-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.588 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.53631	SlogP: 4.82019	Reactive groups: 0

Topological Properties
Globularity: 0.0489826	Sterimol/B1: 2.44739	Sterimol/B2: 2.76664	Sterimol/B3: 4.66196
Sterimol/B4: 12.3604	Sterimol/L: 18.9314

Surface and Volume Properties
Accessible surface: 708.199	Positive charged surface: 404.461	Negative charged surface: 303.738	Volume: 388.25
Hydrophobic surface: 659.359	Hydrophilic surface: 48.84

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.