MMsINC Database Search


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MMsINC code: MMs01136449

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

O=C(N(CCc1c2c([nH]c1)cccc2)C\C=C\c1ccccc1)CCCCC

InChI:

InChI=1/C25H30N2O/c1-2-3-5-16-25(28)27(18-10-13-21-11-6-4-7-12-21)19-17-22-20-26-24-15-9-8-14-23(22)24/h4,6-15,20,26H,2-3,5,16-19H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8543 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -5.8049	SlogP: 5.83267	Reactive groups: 0

Topological Properties
Globularity: 0.0936444	Sterimol/B1: 2.41422	Sterimol/B2: 3.79031	Sterimol/B3: 3.9738
Sterimol/B4: 13.6757	Sterimol/L: 17.2852

Surface and Volume Properties
Accessible surface: 725.381	Positive charged surface: 470.01	Negative charged surface: 251.379	Volume: 403.375
Hydrophobic surface: 624.751	Hydrophilic surface: 100.63

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