MMsINC Database Search


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MMsINC code: MMs01850825

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C(=O)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C)CCCCC

InChI:

InChI=1/C22H23N3O2/c1-3-4-7-13-27-19(26)14-25-21-15(2)9-8-10-16(21)20-22(25)24-18-12-6-5-11-17(18)23-20/h5-6,8-12H,3-4,7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4185 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -6.52115	SlogP: 5.04592	Reactive groups: 1

Topological Properties
Globularity: 0.046433	Sterimol/B1: 2.15779	Sterimol/B2: 4.53652	Sterimol/B3: 5.66853
Sterimol/B4: 8.03119	Sterimol/L: 18.3823

Surface and Volume Properties
Accessible surface: 664.548	Positive charged surface: 431.939	Negative charged surface: 227.062	Volume: 359.75
Hydrophobic surface: 574.637	Hydrophilic surface: 89.911

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.