MMsINC Database Search


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MMsINC code: MMs03650340

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

Oc1ccc(cc1\C=N\c1ccc(N2CCCCC2)cc1)Cc1ccccc1

InChI:

InChI=1/C25H26N2O/c28-25-14-9-21(17-20-7-3-1-4-8-20)18-22(25)19-26-23-10-12-24(13-11-23)27-15-5-2-6-16-27/h1,3-4,7-14,18-19,28H,2,5-6,15-17H2/b26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.591 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -5.74561	SlogP: 5.72387	Reactive groups: 0

Topological Properties
Globularity: 0.044335	Sterimol/B1: 2.29314	Sterimol/B2: 2.96488	Sterimol/B3: 5.40565
Sterimol/B4: 7.70824	Sterimol/L: 20.7728

Surface and Volume Properties
Accessible surface: 690.011	Positive charged surface: 463.119	Negative charged surface: 226.892	Volume: 385.625
Hydrophobic surface: 627.625	Hydrophilic surface: 62.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.