MMsINC Database Search


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MMsINC code: MMs02303779

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

OC(C[NH+]1CCCCC1)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H23NO/c22-20(14-21-10-4-1-5-11-21)16-8-9-19-17(13-16)12-15-6-2-3-7-18(15)19/h2-3,6-9,13,20,22H,1,4-5,10-12,14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1219 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -4.68081	SlogP: 2.45547	Reactive groups: 0

Topological Properties
Globularity: 0.0350955	Sterimol/B1: 3.04058	Sterimol/B2: 3.89816	Sterimol/B3: 4.13119
Sterimol/B4: 4.2493	Sterimol/L: 18.4649

Surface and Volume Properties
Accessible surface: 568.555	Positive charged surface: 404.035	Negative charged surface: 153.202	Volume: 314
Hydrophobic surface: 519.163	Hydrophilic surface: 49.392

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:

MMs02303778
NCID-ZINC01667644