MMsINC Database Search


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MMsINC code: MMs03469226

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

Oc1ccccc1C([NH2+]CCCC)Cc1ccccc1

InChI:

InChI=1/C18H23NO/c1-2-3-13-19-17(14-15-9-5-4-6-10-15)16-11-7-8-12-18(16)20/h4-12,17,19-20H,2-3,13-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5868 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.61261	SlogP: 3.13497	Reactive groups: 0

Topological Properties
Globularity: 0.220966	Sterimol/B1: 2.25606	Sterimol/B2: 3.84449	Sterimol/B3: 4.40644
Sterimol/B4: 9.94593	Sterimol/L: 14.08

Surface and Volume Properties
Accessible surface: 559.45	Positive charged surface: 375.133	Negative charged surface: 184.317	Volume: 300.625
Hydrophobic surface: 493.299	Hydrophilic surface: 66.151

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

search links for this molecule:

Parent related molecule:

MMs03469225
PUBCHEM-ZINC05973613