MMsINC Database Search


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MMsINC code: MMs00904289

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C25H25N3O/c1-3-19-9-12-22(13-10-19)28-18(2)27-23-17-21(11-14-24(23)28)25(29)26-16-15-20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.196 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.47938	SlogP: 4.86876	Reactive groups: 0

Topological Properties
Globularity: 0.0305554	Sterimol/B1: 2.2227	Sterimol/B2: 3.26067	Sterimol/B3: 4.00757
Sterimol/B4: 9.66957	Sterimol/L: 21.6822

Surface and Volume Properties
Accessible surface: 711.868	Positive charged surface: 432.5	Negative charged surface: 279.368	Volume: 394.625
Hydrophobic surface: 619.499	Hydrophilic surface: 92.369

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.