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ENAMINE-ZINC05827192

MMsINC code: MMs01641459

Type: Tautomer
Formula: C₂₂H₂₅N₅O₃

SMILES:

O=C(Nc1nc2c(n1CCC)cccc2)c1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C22H25N5O3/c1-2-12-26-20-9-5-4-8-18(20)23-22(26)24-21(28)17-15-16(27(29)30)10-11-19(17)25-13-6-3-7-14-25/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.474 g/mol	logS: -6.27109	SlogP: 4.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0533561	Sterimol/B1: 3.11698	Sterimol/B2: 4.27932	Sterimol/B3: 4.59673
Sterimol/B4: 9.68405	Sterimol/L: 15.4349

Surface and Volume Properties
Accessible surface: 678.274	Positive charged surface: 421.201	Negative charged surface: 257.073	Volume: 387.875
Hydrophobic surface: 522.445	Hydrophilic surface: 155.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01641458
ENAMINE-ZINC05827192