MMsINC Database Search


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MMsINC code: MMs01126299

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CC)c1ccc(N(C\C=C\c2ccccc2)C(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C25H26N2O3/c1-3-30-23-16-14-22(15-17-23)27(18-8-11-20-9-5-4-6-10-20)25(28)26-21-12-7-13-24(19-21)29-2/h4-17,19H,3,18H2,1-2H3,(H,26,28)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.524 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.84775	SlogP: 5.8458	Reactive groups: 0

Topological Properties
Globularity: 0.181859	Sterimol/B1: 2.33503	Sterimol/B2: 3.27683	Sterimol/B3: 5.98313
Sterimol/B4: 13.5222	Sterimol/L: 16.4319

Surface and Volume Properties
Accessible surface: 738.742	Positive charged surface: 479.443	Negative charged surface: 259.298	Volume: 410.75
Hydrophobic surface: 661.885	Hydrophilic surface: 76.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.