MMsINC Database Search


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MMsINC code: MMs02301022

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

OC(C([NH2+]CCCC)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4188 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.71055	SlogP: 3.0158	Reactive groups: 0

Topological Properties
Globularity: 0.163458	Sterimol/B1: 2.37334	Sterimol/B2: 3.53929	Sterimol/B3: 4.21543
Sterimol/B4: 10.1917	Sterimol/L: 13.9492

Surface and Volume Properties
Accessible surface: 565.467	Positive charged surface: 378.525	Negative charged surface: 186.942	Volume: 300.125
Hydrophobic surface: 504.789	Hydrophilic surface: 60.678

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:

MMs02301021
NCID-ZINC01664841