MMsINC Database Search


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MMsINC code: MMs00429558

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O1CCN(CC1)c1ncccc1NC(=O)CC1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N5O3/c1-24-20(27)15-6-3-2-5-14(15)17(23-24)13-18(26)22-16-7-4-8-21-19(16)25-9-11-28-12-10-25/h2-8H,9-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.944 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -3.23582	SlogP: 1.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0351859	Sterimol/B1: 2.82099	Sterimol/B2: 2.97639	Sterimol/B3: 3.65798
Sterimol/B4: 8.83258	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 632.225	Positive charged surface: 480.388	Negative charged surface: 151.837	Volume: 352.625
Hydrophobic surface: 527.532	Hydrophilic surface: 104.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.