MMsINC Database Search


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MMsINC code: MMs00579811

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CCN1CC[NH+](CC1)Cc1ccccc1)c1ccccc1OC

InChI:

InChI=1/C20H26N2O2/c1-23-19-9-5-6-10-20(19)24-16-15-21-11-13-22(14-12-21)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.203 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.17377	SlogP: 1.7411	Reactive groups: 0

Topological Properties
Globularity: 0.0532226	Sterimol/B1: 2.2439	Sterimol/B2: 3.69035	Sterimol/B3: 3.87353
Sterimol/B4: 7.28973	Sterimol/L: 19.4411

Surface and Volume Properties
Accessible surface: 645.992	Positive charged surface: 487.763	Negative charged surface: 158.229	Volume: 348.875
Hydrophobic surface: 616.23	Hydrophilic surface: 29.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00579810
CHEMBLOCK-ZINC04784392