MMsINC Database Search


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MMsINC code: MMs01060076

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(N1CCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C22H24N2O/c1-16-17(2)24(15-18-8-4-3-5-9-18)21-11-10-19(14-20(16)21)22(25)23-12-6-7-13-23/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8111 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.40307	SlogP: 4.80884	Reactive groups: 0

Topological Properties
Globularity: 0.0629441	Sterimol/B1: 2.23057	Sterimol/B2: 3.0291	Sterimol/B3: 4.47875
Sterimol/B4: 8.09505	Sterimol/L: 16.7987

Surface and Volume Properties
Accessible surface: 592.211	Positive charged surface: 380.508	Negative charged surface: 206.424	Volume: 346.25
Hydrophobic surface: 540.668	Hydrophilic surface: 51.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.