MMsINC Database Search


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MMsINC code: MMs00070910

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C)c1cc2c(CC3(N=C2c2ccccc2)CCCC3)cc1OC

InChI:

InChI=1/C21H23NO2/c1-23-18-12-16-14-21(10-6-7-11-21)22-20(15-8-4-3-5-9-15)17(16)13-19(18)24-2/h3-5,8-9,12-13H,6-7,10-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.838 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.79301	SlogP: 4.41007	Reactive groups: 0

Topological Properties
Globularity: 0.118427	Sterimol/B1: 2.5062	Sterimol/B2: 3.39726	Sterimol/B3: 3.92631
Sterimol/B4: 12.0502	Sterimol/L: 13.3039

Surface and Volume Properties
Accessible surface: 573.781	Positive charged surface: 425.224	Negative charged surface: 148.557	Volume: 327
Hydrophobic surface: 551.87	Hydrophilic surface: 21.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.