MMsINC Database Search


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MMsINC code: MMs00509530

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C(=C\c1ccc(cc1)C(C)C)\C#N

InChI:

InChI=1/C23H26N2O3/c1-16(2)19-8-5-17(6-9-19)13-20(15-24)23(26)25-12-11-18-7-10-21(27-3)22(14-18)28-4/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.221 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.85828	SlogP: 4.09305	Reactive groups: 0

Topological Properties
Globularity: 0.0334942	Sterimol/B1: 2.5598	Sterimol/B2: 4.65539	Sterimol/B3: 4.86829
Sterimol/B4: 5.55813	Sterimol/L: 22.6789

Surface and Volume Properties
Accessible surface: 713.28	Positive charged surface: 491.316	Negative charged surface: 221.964	Volume: 385.375
Hydrophobic surface: 558.632	Hydrophilic surface: 154.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.