MMsINC Database Search


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MMsINC code: MMs00090684

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc(C)c2CC=C)-c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O/c1-4-8-19-15(2)22-20(16-9-6-5-7-10-16)24-21(19)23-17-11-13-18(25-3)14-12-17/h4-7,9-14H,1,8H2,2-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.395 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -6.42691	SlogP: 4.93269	Reactive groups: 0

Topological Properties
Globularity: 0.0656034	Sterimol/B1: 3.10322	Sterimol/B2: 3.92705	Sterimol/B3: 6.53689
Sterimol/B4: 6.85847	Sterimol/L: 14.7865

Surface and Volume Properties
Accessible surface: 606.287	Positive charged surface: 380.897	Negative charged surface: 219.551	Volume: 340
Hydrophobic surface: 529.359	Hydrophilic surface: 76.928

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

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Ions/Tautomers related molecules: no related molecules available.