MMsINC Database Search


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MMsINC code: MMs00332795

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)CNC(=O)c1nnn(c1)CCc1ccccc1

InChI:

InChI=1/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0219 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -3.46014	SlogP: 3.11037	Reactive groups: 0

Topological Properties
Globularity: 0.029963	Sterimol/B1: 3.55729	Sterimol/B2: 3.57876	Sterimol/B3: 4.00238
Sterimol/B4: 6.04749	Sterimol/L: 23.5219

Surface and Volume Properties
Accessible surface: 708.663	Positive charged surface: 427.206	Negative charged surface: 281.457	Volume: 379.375
Hydrophobic surface: 558.599	Hydrophilic surface: 150.064

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.