MMsINC Database Search


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MMsINC code: MMs00226318

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CC(N(C(=O)Cn1c2c(nc1)cccc2)c1c(cccc1C)CC)C)C

InChI:

InChI=1/C22H27N3O2/c1-5-18-10-8-9-16(2)22(18)25(17(3)14-27-4)21(26)13-24-15-23-19-11-6-7-12-20(19)24/h6-12,15,17H,5,13-14H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.254 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.89504	SlogP: 4.24159	Reactive groups: 0

Topological Properties
Globularity: 0.211226	Sterimol/B1: 2.37127	Sterimol/B2: 4.84401	Sterimol/B3: 5.00328
Sterimol/B4: 8.08756	Sterimol/L: 15.6593

Surface and Volume Properties
Accessible surface: 588.711	Positive charged surface: 390.292	Negative charged surface: 198.419	Volume: 371.875
Hydrophobic surface: 504.929	Hydrophilic surface: 83.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.