MMsINC Database Search


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MMsINC code: MMs00905756

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCCNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C)CC

InChI:

InChI=1/C22H27N3O2/c1-5-27-10-6-9-23-22(26)18-7-8-21-20(14-18)24-17(4)25(21)19-12-15(2)11-16(3)13-19/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4576 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.28033	SlogP: 4.10716	Reactive groups: 0

Topological Properties
Globularity: 0.0409251	Sterimol/B1: 3.39313	Sterimol/B2: 4.29778	Sterimol/B3: 4.61703
Sterimol/B4: 7.57826	Sterimol/L: 21.4547

Surface and Volume Properties
Accessible surface: 716.187	Positive charged surface: 487.335	Negative charged surface: 228.852	Volume: 376.125
Hydrophobic surface: 615.85	Hydrophilic surface: 100.337

Pharmacophoric Properties
Hydrogen bond donors: 1	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.