MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02319993

Type: Ionized
Formula: C₂₁H₃₀NO+

SMILES:

OC(C([NH+](CC)CC)C)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/p+1/t15-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.122 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -5.76515	SlogP: 3.16064	Reactive groups: 0

Topological Properties
Globularity: 0.228375	Sterimol/B1: 2.54539	Sterimol/B2: 5.69255	Sterimol/B3: 6.19346
Sterimol/B4: 7.19445	Sterimol/L: 13.013

Surface and Volume Properties
Accessible surface: 559.492	Positive charged surface: 402.735	Negative charged surface: 151.862	Volume: 348.5
Hydrophobic surface: 463.268	Hydrophilic surface: 96.224

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:

MMs02319992
NCID-ZINC01687280