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ENAMINE-ZINC06590679

MMsINC code: MMs01681902

Type: Neutral
Formula: C₂₃H₂₃N₄O₃+

SMILES:

Oc1ccccc1C(=O)c1cc(n(c1)CC[NH+](C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C23H22N4O3/c1-26(2)11-12-27-14-15(21(29)17-8-4-6-10-20(17)28)13-19(27)22-24-18-9-5-3-7-16(18)23(30)25-22/h3-10,13-14,28H,11-12H2,1-2H3,(H,24,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -4.03386	SlogP: 1.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0987669	Sterimol/B1: 2.23459	Sterimol/B2: 3.20678	Sterimol/B3: 5.74619
Sterimol/B4: 8.07003	Sterimol/L: 17.4964

Surface and Volume Properties
Accessible surface: 646.924	Positive charged surface: 413.487	Negative charged surface: 233.437	Volume: 387.125
Hydrophobic surface: 462.058	Hydrophilic surface: 184.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01681903
ENAMINE-ZINC06590679