MMsINC Database Search


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MMsINC code: MMs03646177

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C26H29N3O2/c1-4-5-6-7-16-31-22-14-10-20(11-15-22)25-23(17-27)26(28)29-18(2)24(25)19-8-12-21(30-3)13-9-19/h8-15H,4-7,16H2,1-3H3,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.888 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -7.85136	SlogP: 6.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0455469	Sterimol/B1: 2.92012	Sterimol/B2: 4.67554	Sterimol/B3: 6.86568
Sterimol/B4: 7.82734	Sterimol/L: 20.3359

Surface and Volume Properties
Accessible surface: 756.088	Positive charged surface: 550.194	Negative charged surface: 204.26	Volume: 426.625
Hydrophobic surface: 580.839	Hydrophilic surface: 175.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.