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ENAMINE-ZINC06638565

MMsINC code: MMs01688457

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(N1CC[NH+](CC1)C\C=C\c1ccccc1)C

InChI:

InChI=1/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+1/b8-5+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.862 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: 0.0302596	Sterimol/B1: 2.20081	Sterimol/B2: 3.00268	Sterimol/B3: 5.34861
Sterimol/B4: 5.49382	Sterimol/L: 23.8664

Surface and Volume Properties
Accessible surface: 715.751	Positive charged surface: 434.564	Negative charged surface: 281.187	Volume: 395.25
Hydrophobic surface: 551.045	Hydrophilic surface: 164.706

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:

MMs01688455
ENAMINE-ZINC06638565