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MMsINC code: MMs01260523

Type: Neutral
Formula: C₂₀H₃₀NO₃+

SMILES:

O(CC(O)C[NH2+]CCC=1CCCCC=1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C20H29NO3/c1-2-20(23)17-8-10-19(11-9-17)24-15-18(22)14-21-13-12-16-6-4-3-5-7-16/h6,8-11,18,21-22H,2-5,7,12-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0443 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.45666	SlogP: 2.4729	Reactive groups: 0

Topological Properties
Globularity: 0.0238012	Sterimol/B1: 2.5371	Sterimol/B2: 3.49942	Sterimol/B3: 3.63899
Sterimol/B4: 5.99881	Sterimol/L: 22.8772

Surface and Volume Properties
Accessible surface: 674.698	Positive charged surface: 506.846	Negative charged surface: 167.852	Volume: 354.875
Hydrophobic surface: 540.107	Hydrophilic surface: 134.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01260524
ENAMINE-ZINC02628421