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MMsINC code: MMs02453698

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCCN(C1)CC

InChI:

InChI=1/C20H29NO3/c1-2-21-14-8-13-18(15-21)24-19(22)20(23,17-11-6-7-12-17)16-9-4-3-5-10-16/h3-5,9-10,17-18,23H,2,6-8,11-15H2,1H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.476 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -4.0007	SlogP: 3.4034	Reactive groups: 0

Topological Properties
Globularity: 0.124161	Sterimol/B1: 3.62564	Sterimol/B2: 4.15486	Sterimol/B3: 4.16468
Sterimol/B4: 7.25382	Sterimol/L: 15.816

Surface and Volume Properties
Accessible surface: 592.298	Positive charged surface: 431.53	Negative charged surface: 160.768	Volume: 341.5
Hydrophobic surface: 524.429	Hydrophilic surface: 67.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02453699
NCID-ZINC05341391