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ENAMINE-ZINC06638296

MMsINC code: MMs01688371

Type: Tautomer
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(N1CCN(CC1)C\C=C\c1ccccc1)C

InChI:

InChI=1/C22H26N4O3/c1-18(22(27)23-20-10-5-11-21(17-20)26(28)29)25-15-13-24(14-16-25)12-6-9-19-7-3-2-4-8-19/h2-11,17-18H,12-16H2,1H3,(H,23,27)/b9-6+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.72 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.92275	SlogP: 3.2528	Reactive groups: 0

Topological Properties
Globularity: 0.062342	Sterimol/B1: 2.04718	Sterimol/B2: 3.92878	Sterimol/B3: 6.5635
Sterimol/B4: 7.08748	Sterimol/L: 20.9372

Surface and Volume Properties
Accessible surface: 696.519	Positive charged surface: 409.601	Negative charged surface: 286.918	Volume: 383.25
Hydrophobic surface: 545.956	Hydrophilic surface: 150.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01688370
ENAMINE-ZINC06638296