MMsINC Database Search


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MMsINC code: MMs01799922

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)Cc1ccccc1)-c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9935 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.70015	SlogP: 4.42002	Reactive groups: 0

Topological Properties
Globularity: 0.193301	Sterimol/B1: 2.45612	Sterimol/B2: 2.77638	Sterimol/B3: 5.9092
Sterimol/B4: 9.94257	Sterimol/L: 13.1175

Surface and Volume Properties
Accessible surface: 603.959	Positive charged surface: 408.496	Negative charged surface: 195.464	Volume: 355.875
Hydrophobic surface: 521.519	Hydrophilic surface: 82.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.