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MMsINC code: MMs03027785

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(CCCN(CC)CC)C(=O)CC12CCCc1c2cc(cc1)C

InChI:

InChI=1/C21H30N2O2/c1-4-22(5-2)12-7-13-23-19(24)15-21(20(23)25)11-6-8-17-10-9-16(3)14-18(17)21/h9-10,14H,4-8,11-13,15H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1572 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.09599	SlogP: 3.05989	Reactive groups: 0

Topological Properties
Globularity: 0.138374	Sterimol/B1: 2.13295	Sterimol/B2: 3.52438	Sterimol/B3: 7.13982
Sterimol/B4: 7.20745	Sterimol/L: 14.8181

Surface and Volume Properties
Accessible surface: 626.115	Positive charged surface: 435.888	Negative charged surface: 190.227	Volume: 360.5
Hydrophobic surface: 524.439	Hydrophilic surface: 101.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs03027786
PUBCHEM-ZINC03631709