MMsINC Database Search


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MMsINC code: MMs00321913

Type: Neutral
Formula: C₂₅H₃₄N₂O₃

SMILES:

O(C(=O)C1CCC(CC1)CCCC)c1ccc(OCCCCCC)c(C#N)c1C#N

InChI:

InChI=1/C25H34N2O3/c1-3-5-7-8-16-29-23-14-15-24(22(18-27)21(23)17-26)30-25(28)20-12-10-19(11-13-20)9-6-4-2/h14-15,19-20H,3-13,16H2,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7354 kcal/mol

Physical Properties
Molecular Weight: 410.558 g/mol	logS: -8.47332	SlogP: 6.29107	Reactive groups: 0

Topological Properties
Globularity: 0.0232767	Sterimol/B1: 2.83921	Sterimol/B2: 4.12224	Sterimol/B3: 5.30288
Sterimol/B4: 5.42291	Sterimol/L: 23.9901

Surface and Volume Properties
Accessible surface: 774.639	Positive charged surface: 543.916	Negative charged surface: 230.723	Volume: 428.375
Hydrophobic surface: 584.425	Hydrophilic surface: 190.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.