MMsINC Database Search


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MMsINC code: MMs00796511

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C(NCC[NH+](C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-20(2)14-13-19-18(21)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2712 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.10844	SlogP: 1.0792	Reactive groups: 0

Topological Properties
Globularity: 0.152483	Sterimol/B1: 2.63587	Sterimol/B2: 4.37222	Sterimol/B3: 5.19495
Sterimol/B4: 6.82507	Sterimol/L: 14.8674

Surface and Volume Properties
Accessible surface: 572.294	Positive charged surface: 407.8	Negative charged surface: 164.494	Volume: 310.625
Hydrophobic surface: 478.383	Hydrophilic surface: 93.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00796510
CHEMBRIDGE-ZINC04837189