MMsINC Database Search


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MMsINC code: MMs00899266

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H23N5O2/c1-17-5-7-18(8-6-17)19-9-10-21(28)27(24-19)16-22(29)26-14-12-25(13-15-26)20-4-2-3-11-23-20/h2-11H,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.69 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.08193	SlogP: 1.84132	Reactive groups: 0

Topological Properties
Globularity: 0.0396479	Sterimol/B1: 2.35452	Sterimol/B2: 3.60384	Sterimol/B3: 3.62116
Sterimol/B4: 7.95933	Sterimol/L: 21.7463

Surface and Volume Properties
Accessible surface: 682.522	Positive charged surface: 443.938	Negative charged surface: 238.583	Volume: 376.625
Hydrophobic surface: 581.566	Hydrophilic surface: 100.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.