MMsINC Database Search


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MMsINC code: MMs03277255

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NC(CCCCC)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H26N2O/c1-3-4-6-11-17(2)24-23(26)20-16-22(18-12-7-5-8-13-18)25-21-15-10-9-14-19(20)21/h5,7-10,12-17H,3-4,6,11H2,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9585 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -6.91658	SlogP: 5.6004	Reactive groups: 0

Topological Properties
Globularity: 0.151589	Sterimol/B1: 2.53223	Sterimol/B2: 5.49892	Sterimol/B3: 6.95058
Sterimol/B4: 8.47433	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 665.723	Positive charged surface: 411.053	Negative charged surface: 244.16	Volume: 367.875
Hydrophobic surface: 578.806	Hydrophilic surface: 86.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.