MMsINC Database Search


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MMsINC code: MMs01695151

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1n(cnc1)-c1ccccc1)C(C)C

InChI:

InChI=1/C22H21N5O2/c1-15(2)26(13-20-24-18-11-7-6-10-17(18)21(28)25-20)22(29)19-12-23-14-27(19)16-8-4-3-5-9-16/h3-12,14-15H,13H2,1-2H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.477 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.15536	SlogP: 3.1965	Reactive groups: 0

Topological Properties
Globularity: 0.270123	Sterimol/B1: 2.13022	Sterimol/B2: 4.31496	Sterimol/B3: 5.05396
Sterimol/B4: 9.36284	Sterimol/L: 13.7835

Surface and Volume Properties
Accessible surface: 613.569	Positive charged surface: 372.164	Negative charged surface: 241.405	Volume: 362.125
Hydrophobic surface: 470.311	Hydrophilic surface: 143.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.