MMsINC Database Search


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MMsINC code: MMs02707986

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cc(n(c1C)C1CCCCC1)C

InChI:

InChI=1/C21H24N2O/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-19-18-10-6-7-11-20(18)22-21(19)24/h6-7,10-13,17H,3-5,8-9H2,1-2H3,(H,22,24)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6511 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.42783	SlogP: 5.19834	Reactive groups: 0

Topological Properties
Globularity: 0.0816082	Sterimol/B1: 2.48219	Sterimol/B2: 3.37472	Sterimol/B3: 5.19222
Sterimol/B4: 6.59903	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 564.943	Positive charged surface: 365.193	Negative charged surface: 199.751	Volume: 329
Hydrophobic surface: 480.856	Hydrophilic surface: 84.087

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.