MMsINC Database Search


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MMsINC code: MMs03167587

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCCC)c1cc(nc2c1cc(cc2)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N2O/c1-5-6-11-24-23(26)20-14-22(18-9-8-16(3)17(4)13-18)25-21-10-7-15(2)12-19(20)21/h7-10,12-14H,5-6,11H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6072 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -6.98069	SlogP: 5.35696	Reactive groups: 0

Topological Properties
Globularity: 0.0136519	Sterimol/B1: 1.96918	Sterimol/B2: 2.47978	Sterimol/B3: 2.58733
Sterimol/B4: 12.5456	Sterimol/L: 16.8003

Surface and Volume Properties
Accessible surface: 661.54	Positive charged surface: 421.892	Negative charged surface: 230.017	Volume: 367.125
Hydrophobic surface: 583.652	Hydrophilic surface: 77.888

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.