MMsINC Database Search


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MMsINC code: MMs01183879

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1[nH]cnc1)c1ccccc1

InChI:

InChI=1/C20H21N5O2/c26-20(16-6-7-19(22-12-16)24-8-10-27-11-9-24)25(14-17-13-21-15-23-17)18-4-2-1-3-5-18/h1-7,12-13,15H,8-11,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.122 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -3.04593	SlogP: 2.7547	Reactive groups: 0

Topological Properties
Globularity: 0.044302	Sterimol/B1: 2.91816	Sterimol/B2: 3.48445	Sterimol/B3: 3.72241
Sterimol/B4: 6.912	Sterimol/L: 17.1071

Surface and Volume Properties
Accessible surface: 602.975	Positive charged surface: 438.518	Negative charged surface: 164.457	Volume: 344.875
Hydrophobic surface: 490.494	Hydrophilic surface: 112.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.