MMsINC Database Search


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MMsINC code: MMs02329890

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(C(C[NH+]1CCCCC1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C18H22N2O/c1-3-9-16(10-4-1)17(15-20-13-7-2-8-14-20)21-18-11-5-6-12-19-18/h1,3-6,9-12,17H,2,7-8,13-15H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7846 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.88393	SlogP: 2.366	Reactive groups: 0

Topological Properties
Globularity: 0.160137	Sterimol/B1: 3.55211	Sterimol/B2: 3.83818	Sterimol/B3: 3.9847
Sterimol/B4: 7.66658	Sterimol/L: 14.192

Surface and Volume Properties
Accessible surface: 527.118	Positive charged surface: 369.01	Negative charged surface: 158.109	Volume: 303.625
Hydrophobic surface: 508.138	Hydrophilic surface: 18.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02329889
NCID-ZINC01700049