MMsINC Database Search


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MMsINC code: MMs00966502

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1

InChI:

InChI=1/C22H21N3O2/c1-3-27-17-11-9-16(10-12-17)24-21-18-6-4-5-7-19(18)22(26)25(21)20-13-8-15(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)=89.7909 kcal/mol

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

Topological Properties
Globularity: 0.0577878	Sterimol/B1: 3.63044	Sterimol/B2: 3.99162	Sterimol/B3: 4.15059
Sterimol/B4: 9.24864	Sterimol/L: 17.1418

Surface and Volume Properties
Accessible surface: 627.776	Positive charged surface: 405.376	Negative charged surface: 222.401	Volume: 353.625
Hydrophobic surface: 529.733	Hydrophilic surface: 98.043

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.