MMsINC Database Search


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MMsINC code: MMs00279813

Type: Ionized
Formula: C₂₁H₃₀N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1c2c(ccc1OCC=C)cccc2

InChI:

InChI=1/C21H28N2O2/c1-2-14-25-21-9-8-18-6-3-4-7-19(18)20(21)17-22-10-5-11-23-12-15-24-16-13-23/h2-4,6-9,22H,1,5,10-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8634 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.89223	SlogP: 1.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0679226	Sterimol/B1: 2.097	Sterimol/B2: 2.18951	Sterimol/B3: 5.4426
Sterimol/B4: 10.0809	Sterimol/L: 18.3496

Surface and Volume Properties
Accessible surface: 659.246	Positive charged surface: 486.518	Negative charged surface: 161.903	Volume: 366.375
Hydrophobic surface: 550.216	Hydrophilic surface: 109.03

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:

MMs00279812
ASINEX-ZINC02866146