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MMsINC code: MMs00977639

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

Oc1cc2c(n(c(C[NH+]3CCN(CC3)C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C23H27N3O3/c1-3-29-23(28)22-19-15-18(27)9-10-20(19)26(17-7-5-4-6-8-17)21(22)16-25-13-11-24(2)12-14-25/h4-10,15,27H,3,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6869 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -3.78635	SlogP: 2.1095	Reactive groups: 0

Topological Properties
Globularity: 0.174592	Sterimol/B1: 2.45775	Sterimol/B2: 3.8076	Sterimol/B3: 4.23309
Sterimol/B4: 9.94643	Sterimol/L: 14.4112

Surface and Volume Properties
Accessible surface: 654.54	Positive charged surface: 483.606	Negative charged surface: 166.072	Volume: 397.875
Hydrophobic surface: 549.187	Hydrophilic surface: 105.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00977638
CHEMDIV-ZINC04995893