MMsINC Database Search


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MMsINC code: MMs02387769

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

OCCN(\C(=N/c1ccc(cc1)C)\C(c1ccccc1)c1ccccc1)CCO

InChI:

InChI=1/C25H28N2O2/c1-20-12-14-23(15-13-20)26-25(27(16-18-28)17-19-29)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24,28-29H,16-19H2,1H3/b26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.772 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -5.11642	SlogP: 4.14372	Reactive groups: 0

Topological Properties
Globularity: 0.347102	Sterimol/B1: 3.86081	Sterimol/B2: 5.72043	Sterimol/B3: 6.7997
Sterimol/B4: 6.95048	Sterimol/L: 14.3693

Surface and Volume Properties
Accessible surface: 647.62	Positive charged surface: 428.931	Negative charged surface: 218.689	Volume: 399
Hydrophobic surface: 570.686	Hydrophilic surface: 76.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.