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LOPAC-ZINC03871516

MMsINC code: MMs02125933

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C(c1ccccc1N)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3/p+1/t16-,17+,18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6415 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.96812	SlogP: 2.6784	Reactive groups: 0

Topological Properties
Globularity: 0.181243	Sterimol/B1: 3.70233	Sterimol/B2: 4.93999	Sterimol/B3: 5.7318
Sterimol/B4: 5.82134	Sterimol/L: 14.2155

Surface and Volume Properties
Accessible surface: 589.29	Positive charged surface: 419.745	Negative charged surface: 169.545	Volume: 345.25
Hydrophobic surface: 513.607	Hydrophilic surface: 75.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02125932
LOPAC-ZINC03871516