MMsINC Database Search


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MMsINC code: MMs00303077

Type: Ionized
Formula: C₂₁H₃₀N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C21H28N2O2/c1-17-5-4-6-18(13-17)15-22-9-11-23(12-10-22)16-19-7-8-20(24-2)14-21(19)25-3/h4-8,13-14H,9-12,15-16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.491 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.59686	SlogP: 1.02862	Reactive groups: 0

Topological Properties
Globularity: 0.117105	Sterimol/B1: 2.2552	Sterimol/B2: 4.08985	Sterimol/B3: 5.14369
Sterimol/B4: 8.28684	Sterimol/L: 17.7023

Surface and Volume Properties
Accessible surface: 648.809	Positive charged surface: 515.81	Negative charged surface: 132.999	Volume: 368.5
Hydrophobic surface: 605.253	Hydrophilic surface: 43.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00303076
ASINEX-ZINC04094323