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MMsINC code: MMs03222804

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1C2N(C(CC1)CC2)C

InChI:

InChI=1/C21H25NO3/c1-15(2)13-14-21(24,16-7-5-4-6-8-16)20(23)25-19-12-10-17-9-11-18(19)22(17)3/h4-8,17-19,24H,1,9-12H2,2-3H3/t17-,18+,19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.305 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.94849	SlogP: 2.93361	Reactive groups: 0

Topological Properties
Globularity: 0.10532	Sterimol/B1: 1.969	Sterimol/B2: 3.57645	Sterimol/B3: 3.95846
Sterimol/B4: 10.3599	Sterimol/L: 15.8166

Surface and Volume Properties
Accessible surface: 636.215	Positive charged surface: 411.727	Negative charged surface: 224.488	Volume: 347
Hydrophobic surface: 547.36	Hydrophilic surface: 88.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03222805
PUBCHEM-ZINC05194660