MMsINC Database Search


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MMsINC code: MMs03941181

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O(CCC)c1ccc(cc1)C(O\N=C(/C)\c1ccc(cc1)C1CCCCC1)=O

InChI:

InChI=1/C24H29NO3/c1-3-17-27-23-15-13-22(14-16-23)24(26)28-25-18(2)19-9-11-21(12-10-19)20-7-5-4-6-8-20/h9-16,20H,3-8,17H2,1-2H3/b25-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.846 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -7.51572	SlogP: 6.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0150654	Sterimol/B1: 2.23922	Sterimol/B2: 3.62306	Sterimol/B3: 3.62584
Sterimol/B4: 6.70343	Sterimol/L: 24.5438

Surface and Volume Properties
Accessible surface: 726.793	Positive charged surface: 485.879	Negative charged surface: 240.913	Volume: 393.125
Hydrophobic surface: 644.993	Hydrophilic surface: 81.8

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: 1

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Ions/Tautomers related molecules: no related molecules available.