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MMsINC code: MMs01710183

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)CCC)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-2-11-25-12-14-26(15-13-25)22(28)20-17-27(19-8-4-3-5-9-19)24-21(20)18-7-6-10-23-16-18/h3-10,16-17H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.458 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -3.29168	SlogP: 3.1021	Reactive groups: 0

Topological Properties
Globularity: 0.0601764	Sterimol/B1: 2.18536	Sterimol/B2: 5.03776	Sterimol/B3: 5.52934
Sterimol/B4: 9.1355	Sterimol/L: 17.8408

Surface and Volume Properties
Accessible surface: 662.038	Positive charged surface: 447.671	Negative charged surface: 214.367	Volume: 378.125
Hydrophobic surface: 573.002	Hydrophilic surface: 89.036

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

MMs01710184
ENAMINE-ZINC06881747