MMsINC Database Search


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MMsINC code: MMs03448063

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C(c1ccc(cc1)C)c1ccc(cc1)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C22H21N3O/c1-16-7-11-18(12-8-16)22(19-13-9-17(2)10-14-19)26-15-25-21-6-4-3-5-20(21)23-24-25/h3-14,22H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0653 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.38245	SlogP: 5.17374	Reactive groups: 0

Topological Properties
Globularity: 0.125748	Sterimol/B1: 2.13383	Sterimol/B2: 3.00917	Sterimol/B3: 4.71384
Sterimol/B4: 11.1798	Sterimol/L: 16.1218

Surface and Volume Properties
Accessible surface: 643.226	Positive charged surface: 351.482	Negative charged surface: 291.743	Volume: 348.125
Hydrophobic surface: 576.205	Hydrophilic surface: 67.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.