MMsINC Database Search


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MMsINC code: MMs00994301

Type: Ionized
Formula: C₂₄H₂₇N₂O₃+

SMILES:

o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(C[NH+](CC=C)CC=C)c(O)cc2

InChI:

InChI=1/C24H26N2O3/c1-5-13-26(14-6-2)15-18-20(27)11-12-21-23(18)22(17(4)29-21)24(28)25-19-10-8-7-9-16(19)3/h5-12,27H,1-2,13-15H2,3-4H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6736 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.75163	SlogP: 4.03084	Reactive groups: 0

Topological Properties
Globularity: 0.0905273	Sterimol/B1: 2.40963	Sterimol/B2: 4.88194	Sterimol/B3: 5.79458
Sterimol/B4: 7.78684	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 396.529	Negative charged surface: 253.089	Volume: 402.25
Hydrophobic surface: 506.426	Hydrophilic surface: 146.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00994300
CHEMDIV-ZINC05182766