MMsINC Database Search


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MMsINC code: MMs01956380

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=C(C([NH+]1CCCCC1C)C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C19H26N2O/c1-12-8-9-16-17(11-12)20-14(3)18(16)19(22)15(4)21-10-6-5-7-13(21)2/h8-9,11,13,15,20H,5-7,10H2,1-4H3/p+1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6164 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.04907	SlogP: 2.81324	Reactive groups: 0

Topological Properties
Globularity: 0.0955397	Sterimol/B1: 3.00907	Sterimol/B2: 3.57737	Sterimol/B3: 4.63689
Sterimol/B4: 7.01932	Sterimol/L: 16.1257

Surface and Volume Properties
Accessible surface: 560.047	Positive charged surface: 384.174	Negative charged surface: 170.982	Volume: 322.5
Hydrophobic surface: 481.729	Hydrophilic surface: 78.318

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:

MMs01956379
IBS-ZINC05563025