MMsINC Database Search


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MMsINC code: MMs00966802

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC)c1ccc(NC2N(C(=O)c3c2cccc3)c2cccnc2)cc1

InChI:

InChI=1/C21H19N3O2/c1-2-26-17-11-9-15(10-12-17)23-20-18-7-3-4-8-19(18)21(25)24(20)16-6-5-13-22-14-16/h3-14,20,23H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.809 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -3.96226	SlogP: 4.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0679537	Sterimol/B1: 2.43962	Sterimol/B2: 4.95276	Sterimol/B3: 5.2887
Sterimol/B4: 7.73539	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 599.93	Positive charged surface: 380.5	Negative charged surface: 219.431	Volume: 334.5
Hydrophobic surface: 506.029	Hydrophilic surface: 93.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.