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MMsINC code: MMs03343515

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O1CCCC1CC(C(OCCN(C)C)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H27NO3/c1-22(2)12-14-25-21(23)20(15-17-9-6-13-24-17)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,17,20H,6,9,12-15H2,1-2H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3614 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -4.3752	SlogP: 3.5973	Reactive groups: 0

Topological Properties
Globularity: 0.206901	Sterimol/B1: 3.37061	Sterimol/B2: 4.06891	Sterimol/B3: 5.94329
Sterimol/B4: 8.21638	Sterimol/L: 14.7882

Surface and Volume Properties
Accessible surface: 645.762	Positive charged surface: 489.165	Negative charged surface: 150.032	Volume: 352
Hydrophobic surface: 614.503	Hydrophilic surface: 31.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03343516
PUBCHEM-ZINC05674775