MMsINC Database Search


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MMsINC code: MMs00339337

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C23H25N3O2/c1-15(2)9-10-28-21-8-6-17(13-22(21)27-4)12-18(14-24)23-25-19-7-5-16(3)11-20(19)26-23/h5-8,11-13,15H,9-10H2,1-4H3,(H,25,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.091 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.40474	SlogP: 5.369	Reactive groups: 0

Topological Properties
Globularity: 0.0209113	Sterimol/B1: 3.03956	Sterimol/B2: 3.63454	Sterimol/B3: 3.72665
Sterimol/B4: 8.39565	Sterimol/L: 22.1677

Surface and Volume Properties
Accessible surface: 712.221	Positive charged surface: 471.861	Negative charged surface: 240.36	Volume: 382.875
Hydrophobic surface: 564.795	Hydrophilic surface: 147.426

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.