MMsINC Database Search


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MMsINC code: MMs00162008

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C21H26N2O3/c1-16-6-4-7-17(14-16)15-22-10-12-23(13-11-22)21(24)18-8-5-9-19(25-2)20(18)26-3/h4-9,14H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.057 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.78994	SlogP: 1.81952	Reactive groups: 0

Topological Properties
Globularity: 0.0930507	Sterimol/B1: 2.91002	Sterimol/B2: 3.32727	Sterimol/B3: 5.10994
Sterimol/B4: 5.9097	Sterimol/L: 17.8201

Surface and Volume Properties
Accessible surface: 644.177	Positive charged surface: 485.313	Negative charged surface: 158.864	Volume: 368
Hydrophobic surface: 591.554	Hydrophilic surface: 52.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00162007
ASINEX-ZINC00783069