MMsINC Database Search


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MMsINC code: MMs00966826

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2c(cc(cc2C)C)C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C22H21N3O/c1-14-11-15(2)20(16(3)12-14)24-21-18-8-4-5-9-19(18)22(26)25(21)17-7-6-10-23-13-17/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)=153.875 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.37953	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.137077	Sterimol/B1: 3.62826	Sterimol/B2: 4.11232	Sterimol/B3: 4.48791
Sterimol/B4: 7.66941	Sterimol/L: 15.3179

Surface and Volume Properties
Accessible surface: 566.888	Positive charged surface: 351.809	Negative charged surface: 215.079	Volume: 341.75
Hydrophobic surface: 511.045	Hydrophilic surface: 55.843

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.