MMsINC Database Search


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MMsINC code: MMs03310799

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

OC(C[NH+](CC)CC)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C20H23NO/c1-3-21(4-2)14-20(22)19-13-15-9-5-6-10-16(15)17-11-7-8-12-18(17)19/h5-13,20,22H,3-4,14H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.511 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -5.43958	SlogP: 3.0466	Reactive groups: 0

Topological Properties
Globularity: 0.0551737	Sterimol/B1: 2.76187	Sterimol/B2: 4.37208	Sterimol/B3: 4.51236
Sterimol/B4: 7.13819	Sterimol/L: 14.988

Surface and Volume Properties
Accessible surface: 551.157	Positive charged surface: 348.818	Negative charged surface: 185.215	Volume: 319
Hydrophobic surface: 462.404	Hydrophilic surface: 88.753

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

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Parent related molecule:

MMs03310798
PUBCHEM-ZINC05573200