MMsINC Database Search


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MMsINC code: MMs01696371

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C25H26N2O3/c1-29-23-12-10-22(11-13-23)26-14-16-27(17-15-26)25(28)21-8-5-9-24(18-21)30-19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.812 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.16427	SlogP: 4.503	Reactive groups: 0

Topological Properties
Globularity: 0.0526037	Sterimol/B1: 3.18663	Sterimol/B2: 4.00033	Sterimol/B3: 5.27101
Sterimol/B4: 7.81448	Sterimol/L: 20.524

Surface and Volume Properties
Accessible surface: 713.315	Positive charged surface: 470.4	Negative charged surface: 242.915	Volume: 400.875
Hydrophobic surface: 649.106	Hydrophilic surface: 64.209

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.