MMsINC Database Search


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MMsINC code: MMs03132420

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(CCn1cc(c2c1cccc2)\C=C(\C#N)/C(OCC)=O)c1c(cccc1C)C

InChI:

InChI=1/C24H24N2O3/c1-4-28-24(27)19(15-25)14-20-16-26(22-11-6-5-10-21(20)22)12-13-29-23-17(2)8-7-9-18(23)3/h5-11,14,16H,4,12-13H2,1-3H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6045 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.33617	SlogP: 5.07362	Reactive groups: 0

Topological Properties
Globularity: 0.0444582	Sterimol/B1: 2.99338	Sterimol/B2: 3.59232	Sterimol/B3: 3.81076
Sterimol/B4: 10.1118	Sterimol/L: 18.9612

Surface and Volume Properties
Accessible surface: 710.089	Positive charged surface: 414.642	Negative charged surface: 289.208	Volume: 394.375
Hydrophobic surface: 578.843	Hydrophilic surface: 131.246

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.