MMsINC Database Search


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MMsINC code: MMs03646190

Type: Neutral
Formula: C₂₆H₂₉N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.85 kcal/mol

Physical Properties
Molecular Weight: 399.538 g/mol	logS: -8.40423	SlogP: 6.44542	Reactive groups: 0

Topological Properties
Globularity: 0.0180918	Sterimol/B1: 2.89954	Sterimol/B2: 3.97348	Sterimol/B3: 4.85037
Sterimol/B4: 8.42787	Sterimol/L: 22.232

Surface and Volume Properties
Accessible surface: 753.762	Positive charged surface: 487.672	Negative charged surface: 256.984	Volume: 419.5
Hydrophobic surface: 601.373	Hydrophilic surface: 152.389

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.