MMsINC Database Search


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MMsINC code: MMs00966473

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cccc(C)c2C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-11-12-20(23-13-14)25-21(17-8-4-5-9-18(17)22(25)26)24-19-10-6-7-15(2)16(19)3/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)=86.8638 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.69079	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.13177	Sterimol/B1: 3.62007	Sterimol/B2: 4.24656	Sterimol/B3: 4.26991
Sterimol/B4: 9.44911	Sterimol/L: 14.4276

Surface and Volume Properties
Accessible surface: 597.078	Positive charged surface: 360.644	Negative charged surface: 236.434	Volume: 343.875
Hydrophobic surface: 542.979	Hydrophilic surface: 54.099

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.