MMsINC Database Search


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MMsINC code: MMs03571215

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(CCCC)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H25N3O2/c1-5-6-9-28-21-8-7-17(13-22(21)27-4)12-18(14-24)23-25-19-10-15(2)16(3)11-20(19)26-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.384 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.36344	SlogP: 5.43142	Reactive groups: 0

Topological Properties
Globularity: 0.118295	Sterimol/B1: 3.03442	Sterimol/B2: 3.23538	Sterimol/B3: 5.09288
Sterimol/B4: 9.70472	Sterimol/L: 15.2907

Surface and Volume Properties
Accessible surface: 689.164	Positive charged surface: 470.392	Negative charged surface: 218.773	Volume: 380.5
Hydrophobic surface: 555.032	Hydrophilic surface: 134.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.