MMsINC Database Search


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MMsINC code: MMs02770908

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(CC)c1cc(cc(CC=C)c1O)\C=N\NC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C21H25N3O3/c1-5-7-17-11-16(12-19(20(17)25)27-6-2)13-22-24-21(26)23-18-9-8-14(3)10-15(18)4/h5,8-13,25H,1,6-7H2,2-4H3,(H2,23,24,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1779 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -5.24352	SlogP: 4.29181	Reactive groups: 0

Topological Properties
Globularity: 0.0261902	Sterimol/B1: 1.969	Sterimol/B2: 2.41779	Sterimol/B3: 4.04159
Sterimol/B4: 9.49303	Sterimol/L: 19.5124

Surface and Volume Properties
Accessible surface: 675.486	Positive charged surface: 436.775	Negative charged surface: 238.711	Volume: 367.75
Hydrophobic surface: 472.191	Hydrophilic surface: 203.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.