MMsINC Database Search


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MMsINC code: MMs01284981

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(CCCCn1c2c(nc1Cc1ccc(OC)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-28-21-15-13-20(14-16-21)19-25-26-23-11-5-6-12-24(23)27(25)17-7-8-18-29-22-9-3-2-4-10-22/h2-6,9-16H,7-8,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2414 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.63198	SlogP: 5.76127	Reactive groups: 0

Topological Properties
Globularity: 0.0723626	Sterimol/B1: 2.23134	Sterimol/B2: 2.57402	Sterimol/B3: 5.6102
Sterimol/B4: 11.844	Sterimol/L: 19.442

Surface and Volume Properties
Accessible surface: 716.105	Positive charged surface: 464.95	Negative charged surface: 251.155	Volume: 399
Hydrophobic surface: 679.253	Hydrophilic surface: 36.852

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.