MMsINC Database Search


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MMsINC code: MMs02527526

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccc(N2C(Nc3ccc(cc3)C)c3ncccc3C2=O)cc1

InChI:

InChI=1/C22H21N3O2/c1-3-27-18-12-10-17(11-13-18)25-21(24-16-8-6-15(2)7-9-16)20-19(22(25)26)5-4-14-23-20/h4-14,21,24H,3H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.805 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.5891	SlogP: 4.65532	Reactive groups: 0

Topological Properties
Globularity: 0.057085	Sterimol/B1: 3.15967	Sterimol/B2: 3.55901	Sterimol/B3: 4.20857
Sterimol/B4: 9.50527	Sterimol/L: 17.0781

Surface and Volume Properties
Accessible surface: 629.096	Positive charged surface: 410.228	Negative charged surface: 218.868	Volume: 352.25
Hydrophobic surface: 536.168	Hydrophilic surface: 92.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.