MMsINC Database Search


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MMsINC code: MMs00969104

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O/c1-13(2)16-7-9-17(10-8-16)21-19-15(4)23-24-20(19)22(26)25(21)18-11-5-14(3)6-12-18/h5-13,21H,1-4H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.696 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.01981	SlogP: 4.99524	Reactive groups: 0

Topological Properties
Globularity: 0.166287	Sterimol/B1: 3.57168	Sterimol/B2: 3.93023	Sterimol/B3: 4.0495
Sterimol/B4: 9.2132	Sterimol/L: 14.1488

Surface and Volume Properties
Accessible surface: 609.052	Positive charged surface: 377.045	Negative charged surface: 232.007	Volume: 350.75
Hydrophobic surface: 467.444	Hydrophilic surface: 141.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.