MMsINC Database Search


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MMsINC code: MMs03900552

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(C)c1ccccc1C(Nc1ccc(OCC)cc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H26N2O2/c1-4-29-19-15-13-18(14-16-19)27-25(21-10-6-8-12-23(21)28-3)24-17(2)26-22-11-7-5-9-20(22)24/h5-16,25-27H,4H2,1-3H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.838 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.7484	SlogP: 6.18062	Reactive groups: 0

Topological Properties
Globularity: 0.191292	Sterimol/B1: 4.74273	Sterimol/B2: 4.79255	Sterimol/B3: 6.13249
Sterimol/B4: 6.48168	Sterimol/L: 17.3989

Surface and Volume Properties
Accessible surface: 681.184	Positive charged surface: 444.5	Negative charged surface: 233.204	Volume: 397.875
Hydrophobic surface: 616.574	Hydrophilic surface: 64.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.