MMsINC Database Search


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MMsINC code: MMs02445298

Type: Neutral
Formula: C₂₃H₃₄N₂O

SMILES:

O=C(Nc1cc2CCCN3CCCc(c1)c23)CCCCCCCCC=C

InChI:

InChI=1/C23H34N2O/c1-2-3-4-5-6-7-8-9-14-22(26)24-21-17-19-12-10-15-25-16-11-13-20(18-21)23(19)25/h2,17-18H,1,3-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6845 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -6.26395	SlogP: 5.63064	Reactive groups: 0

Topological Properties
Globularity: 0.0184706	Sterimol/B1: 3.06908	Sterimol/B2: 3.67361	Sterimol/B3: 4.6653
Sterimol/B4: 5.19289	Sterimol/L: 23.8774

Surface and Volume Properties
Accessible surface: 720.073	Positive charged surface: 565.129	Negative charged surface: 154.944	Volume: 387.625
Hydrophobic surface: 609.108	Hydrophilic surface: 110.965

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