MMsINC Database Search


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MMsINC code: MMs00447802

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O1c2c(N=CC13N(c1c(cc(OC)cc1)C3(C)C)C)c1c(nccc1)cc2

InChI:

InChI=1/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.49 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.74498	SlogP: 4.462	Reactive groups: 0

Topological Properties
Globularity: 0.0991281	Sterimol/B1: 3.14814	Sterimol/B2: 3.25175	Sterimol/B3: 4.64693
Sterimol/B4: 5.97115	Sterimol/L: 17.6831

Surface and Volume Properties
Accessible surface: 580.042	Positive charged surface: 413.638	Negative charged surface: 163.589	Volume: 345
Hydrophobic surface: 495.871	Hydrophilic surface: 84.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.