MMsINC Database Search


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MMsINC code: MMs01005639

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(C)c(cc2)C)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H21N3O/c1-14-10-11-23-20(12-14)25-21(18-6-4-5-7-19(18)22(25)26)24-17-9-8-15(2)16(3)13-17/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8399 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.31769	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.110744	Sterimol/B1: 2.31437	Sterimol/B2: 3.08138	Sterimol/B3: 4.79768
Sterimol/B4: 11.7789	Sterimol/L: 14.8806

Surface and Volume Properties
Accessible surface: 606.485	Positive charged surface: 369.906	Negative charged surface: 236.578	Volume: 346.75
Hydrophobic surface: 544.171	Hydrophilic surface: 62.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.