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MMsINC code: MMs00830832

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CN(CC)CC

InChI:

InChI=1/C20H28N2O2/c1-4-21(5-2)12-15(23)13-22-18-10-9-14(3)11-17(18)16-7-6-8-19(24)20(16)22/h9-11,15,23H,4-8,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6328 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.11787	SlogP: 3.43779	Reactive groups: 0

Topological Properties
Globularity: 0.0892695	Sterimol/B1: 2.17699	Sterimol/B2: 5.20406	Sterimol/B3: 5.64539
Sterimol/B4: 6.8562	Sterimol/L: 14.63

Surface and Volume Properties
Accessible surface: 603.333	Positive charged surface: 420.529	Negative charged surface: 177.271	Volume: 344.75
Hydrophobic surface: 506.242	Hydrophilic surface: 97.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00830833
CHEMDIV-ZINC00074824