MMsINC Database Search


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MMsINC code: MMs03941405

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(\N=C\1/C2CC[NH+](C/1)CC2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)23-21-19-15-22-13-11-16(19)12-14-22/h1-10,16,20H,11-15H2/p+1/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1079 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.01644	SlogP: 2.5526	Reactive groups: 0

Topological Properties
Globularity: 0.14409	Sterimol/B1: 2.32185	Sterimol/B2: 3.94811	Sterimol/B3: 4.23093
Sterimol/B4: 9.3612	Sterimol/L: 14.1982

Surface and Volume Properties
Accessible surface: 579.243	Positive charged surface: 404.309	Negative charged surface: 174.934	Volume: 322.75
Hydrophobic surface: 525.97	Hydrophilic surface: 53.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03941404
SPECS-ZINC04655738