MMsINC Database Search


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MMsINC code: MMs00966264

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-3-27-19-11-7-6-10-18(19)24-21-16-8-4-5-9-17(16)22(26)25(21)20-13-12-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.66 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.43399	SlogP: 4.65532	Reactive groups: 0

Topological Properties
Globularity: 0.315336	Sterimol/B1: 2.06113	Sterimol/B2: 2.2686	Sterimol/B3: 8.44345
Sterimol/B4: 10.282	Sterimol/L: 14.3995

Surface and Volume Properties
Accessible surface: 627.711	Positive charged surface: 402.524	Negative charged surface: 225.187	Volume: 352.125
Hydrophobic surface: 540.444	Hydrophilic surface: 87.267

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.