MMsINC Database Search


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MMsINC code: MMs01802049

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n12nc(C)c(c1N=C1C(CCCC1)=C2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C22H21N5/c1-15-20(16-7-3-2-4-8-16)22-25-19-10-6-5-9-18(19)21(27(22)26-15)24-17-11-13-23-14-12-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.908 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -4.96969	SlogP: 5.19432	Reactive groups: 0

Topological Properties
Globularity: 0.100076	Sterimol/B1: 2.52627	Sterimol/B2: 2.8898	Sterimol/B3: 5.01468
Sterimol/B4: 9.61583	Sterimol/L: 15.0045

Surface and Volume Properties
Accessible surface: 620.259	Positive charged surface: 428.12	Negative charged surface: 192.139	Volume: 354.375
Hydrophobic surface: 572.424	Hydrophilic surface: 47.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.