MMsINC Database Search


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MMsINC code: MMs02324905

Type: Ionized
Formula: C₂₀H₃₆NO+

SMILES:

OC(C([NH+](CCCC)CCCC)CCCC)c1ccccc1

InChI:

InChI=1/C20H35NO/c1-4-7-15-19(20(22)18-13-11-10-12-14-18)21(16-8-5-2)17-9-6-3/h10-14,19-20,22H,4-9,15-17H2,1-3H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.348 kcal/mol

Physical Properties
Molecular Weight: 306.514 g/mol	logS: -4.67722	SlogP: 3.8594	Reactive groups: 0

Topological Properties
Globularity: 0.460809	Sterimol/B1: 2.07673	Sterimol/B2: 2.41713	Sterimol/B3: 8.71281
Sterimol/B4: 9.93757	Sterimol/L: 15.6029

Surface and Volume Properties
Accessible surface: 659.628	Positive charged surface: 485.49	Negative charged surface: 174.138	Volume: 363.875
Hydrophobic surface: 559.588	Hydrophilic surface: 100.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02324904
NCID-ZINC01693427