MMsINC Database Search


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MMsINC code: MMs00966532

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2ccccc2CC)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-3-16-8-4-7-11-19(16)24-21-17-9-5-6-10-18(17)22(26)25(21)20-13-12-15(2)14-23-20/h4-14,21,24H,3H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9134 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.73209	SlogP: 4.81899	Reactive groups: 0

Topological Properties
Globularity: 0.227194	Sterimol/B1: 2.5629	Sterimol/B2: 4.37107	Sterimol/B3: 7.26944
Sterimol/B4: 7.38842	Sterimol/L: 14.5969

Surface and Volume Properties
Accessible surface: 587.949	Positive charged surface: 360.704	Negative charged surface: 227.246	Volume: 345
Hydrophobic surface: 516.831	Hydrophilic surface: 71.118

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.