MMsINC Database Search


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MMsINC code: MMs02841391

Type: Neutral
Formula: C₂₃H₃₄N₂O

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(N(CCCCC)CCCCC)=N

InChI:

InChI=1/C23H34N2O/c1-4-7-11-17-25(18-12-8-5-2)23(24)21-15-16-22(26-6-3)20-14-10-9-13-19(20)21/h9-10,13-16,24H,4-8,11-12,17-18H2,1-3H3/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8824 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -7.00009	SlogP: 6.24627	Reactive groups: 0

Topological Properties
Globularity: 0.137555	Sterimol/B1: 2.4014	Sterimol/B2: 4.556	Sterimol/B3: 5.32015
Sterimol/B4: 9.69988	Sterimol/L: 18.8245

Surface and Volume Properties
Accessible surface: 701.341	Positive charged surface: 500.364	Negative charged surface: 195.531	Volume: 393.25
Hydrophobic surface: 587.949	Hydrophilic surface: 113.392

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: 0

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Ions/Tautomers related molecules: no related molecules available.