MMsINC Database Search


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MMsINC code: MMs01180209

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

o1nc(-c2ccccc2)c(CN(C(=O)c2ccncc2)Cc2nccn2C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.523 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -3.38765	SlogP: 4.51312	Reactive groups: 0

Topological Properties
Globularity: 0.482607	Sterimol/B1: 2.46077	Sterimol/B2: 2.65621	Sterimol/B3: 7.60012
Sterimol/B4: 10.4396	Sterimol/L: 12.8534

Surface and Volume Properties
Accessible surface: 595.699	Positive charged surface: 387.402	Negative charged surface: 208.296	Volume: 366
Hydrophobic surface: 506.547	Hydrophilic surface: 89.152

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.