MMsINC Database Search


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MMsINC code: MMs02304955

Type: Ionized
Formula: C₂₀H₂₈NO₄+

SMILES:

O(CCO)c1ccc(cc1)C([NH+](CCO)CCO)Cc1ccccc1

InChI:

InChI=1/C20H27NO4/c22-12-10-21(11-13-23)20(16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)25-15-14-24/h1-9,20,22-24H,10-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1225 kcal/mol

Physical Properties
Molecular Weight: 346.447 g/mol	logS: -2.50407	SlogP: 0.30647	Reactive groups: 0

Topological Properties
Globularity: 0.154201	Sterimol/B1: 2.097	Sterimol/B2: 3.50243	Sterimol/B3: 6.32856
Sterimol/B4: 6.61725	Sterimol/L: 17.4458

Surface and Volume Properties
Accessible surface: 608.803	Positive charged surface: 449.49	Negative charged surface: 159.314	Volume: 359.25
Hydrophobic surface: 483.068	Hydrophilic surface: 125.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02304954
NCID-ZINC01668866