MMsINC Database Search


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MMsINC code: MMs03501434

Type: Neutral
Formula: C₂₅H₃₀N₂O₄

SMILES:

O=C/1N(CCOC)C(C)=C(C(OCC)=O)\C\1=C/c1cc(n(c1C)-c1cc(ccc1)C)C

InChI:

InChI=1/C25H30N2O4/c1-7-31-25(29)23-19(5)26(11-12-30-6)24(28)22(23)15-20-14-17(3)27(18(20)4)21-10-8-9-16(2)13-21/h8-10,13-15H,7,11-12H2,1-6H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.98 kcal/mol

Physical Properties
Molecular Weight: 422.525 g/mol	logS: -4.8174	SlogP: 4.11166	Reactive groups: 0

Topological Properties
Globularity: 0.10824	Sterimol/B1: 2.27093	Sterimol/B2: 4.32561	Sterimol/B3: 4.77392
Sterimol/B4: 9.36249	Sterimol/L: 18.8016

Surface and Volume Properties
Accessible surface: 707.241	Positive charged surface: 489.215	Negative charged surface: 218.026	Volume: 429.375
Hydrophobic surface: 626.523	Hydrophilic surface: 80.718

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.