MMsINC Database Search


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MMsINC code: MMs02880261

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(N(C1CCCCC1)C1CCCCC1)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H30N2O/c26-23(24-22-17-9-11-18-10-7-8-16-21(18)22)25(19-12-3-1-4-13-19)20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4882 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -6.14236	SlogP: 6.3391	Reactive groups: 0

Topological Properties
Globularity: 0.116266	Sterimol/B1: 3.27918	Sterimol/B2: 4.58706	Sterimol/B3: 5.4719
Sterimol/B4: 6.96139	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 602.086	Positive charged surface: 402.457	Negative charged surface: 189.248	Volume: 363
Hydrophobic surface: 594.852	Hydrophilic surface: 7.234

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.