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ENAMINE-ZINC06638299

MMsINC code: MMs01688375

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(N1CC[NH+](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)/p+1/b9-6+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.177 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.89836	SlogP: 1.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0275282	Sterimol/B1: 2.1921	Sterimol/B2: 3.53802	Sterimol/B3: 5.33637
Sterimol/B4: 5.43578	Sterimol/L: 23.5746

Surface and Volume Properties
Accessible surface: 715.412	Positive charged surface: 432.271	Negative charged surface: 283.14	Volume: 394.375
Hydrophobic surface: 552.616	Hydrophilic surface: 162.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01688373
ENAMINE-ZINC06638299