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ENAMINE-ZINC06566398

MMsINC code: MMs01675435

Type: Ionized
Formula: C₂₃H₃₃N₄O₃+

SMILES:

O=C(Nc1ccc(cc1[N+](=O)[O-])C)C(NCC[NH+](C(C)C)C(C)C)c1ccccc1

InChI:

InChI=1/C23H32N4O3/c1-16(2)26(17(3)4)14-13-24-22(19-9-7-6-8-10-19)23(28)25-20-12-11-18(5)15-21(20)27(29)30/h6-12,15-17,22,24H,13-14H2,1-5H3,(H,25,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.709 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -5.5683	SlogP: 2.96982	Reactive groups: 0

Topological Properties
Globularity: 0.105724	Sterimol/B1: 2.56368	Sterimol/B2: 4.49621	Sterimol/B3: 5.02174
Sterimol/B4: 8.85871	Sterimol/L: 18.8251

Surface and Volume Properties
Accessible surface: 743.142	Positive charged surface: 455.119	Negative charged surface: 288.023	Volume: 427.75
Hydrophobic surface: 568.726	Hydrophilic surface: 174.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01675433
ENAMINE-ZINC06566398