MMsINC Database Search


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MMsINC code: MMs01602041

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C(C)c1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21N5O2/c1-13(2)15-8-10-16(11-9-15)20-22-24-25(23-20)12-19(27)21-18-7-5-4-6-17(18)14(3)26/h4-11,13H,12H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5574 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -5.72819	SlogP: 3.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0313987	Sterimol/B1: 2.39177	Sterimol/B2: 4.04955	Sterimol/B3: 5.0246
Sterimol/B4: 5.52314	Sterimol/L: 20.2582

Surface and Volume Properties
Accessible surface: 652.516	Positive charged surface: 384.704	Negative charged surface: 267.811	Volume: 353.25
Hydrophobic surface: 486.646	Hydrophilic surface: 165.87

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.