MMsINC Database Search


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MMsINC code: MMs03646185

Type: Neutral
Formula: C₂₆H₂₉N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC

InChI:

InChI=1/C26H29N3O/c1-3-5-6-7-16-30-22-14-12-20(13-15-22)23-17-25(29-26(28)24(23)18-27)21-10-8-19(4-2)9-11-21/h8-15,17H,3-7,16H2,1-2H3,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.307 kcal/mol

Physical Properties
Molecular Weight: 399.538 g/mol	logS: -8.44553	SlogP: 6.39095	Reactive groups: 0

Topological Properties
Globularity: 0.0194139	Sterimol/B1: 2.94193	Sterimol/B2: 3.95138	Sterimol/B3: 3.96203
Sterimol/B4: 9.282	Sterimol/L: 22.5619

Surface and Volume Properties
Accessible surface: 768.982	Positive charged surface: 499.044	Negative charged surface: 259.378	Volume: 420.5
Hydrophobic surface: 580.26	Hydrophilic surface: 188.722

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.