MMsINC Database Search


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MMsINC code: MMs00390182

Type: Ionized
Formula: C₂₁H₃₄NO₃+

SMILES:

O1CC[NH+](CC1)CCC(O)(C1CCCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H33NO3/c1-2-25-20-10-8-19(9-11-20)21(23,18-6-4-3-5-7-18)12-13-22-14-16-24-17-15-22/h8-11,18,23H,2-7,12-17H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6419 kcal/mol

Physical Properties
Molecular Weight: 348.507 g/mol	logS: -4.07461	SlogP: 2.4699	Reactive groups: 0

Topological Properties
Globularity: 0.112023	Sterimol/B1: 2.53965	Sterimol/B2: 3.62512	Sterimol/B3: 4.45633
Sterimol/B4: 9.33835	Sterimol/L: 18.2193

Surface and Volume Properties
Accessible surface: 647.251	Positive charged surface: 529.329	Negative charged surface: 117.922	Volume: 376.625
Hydrophobic surface: 562.12	Hydrophilic surface: 85.131

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

search links for this molecule:

Parent related molecule:

MMs00390181
ASINEX-ZINC04867015