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MMsINC code: MMs00794290

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

Oc1ccc(cc1)C1CCCCC1(NC(=O)CN1CCCCC1)C

InChI:

InChI=1/C20H30N2O2/c1-20(21-19(24)15-22-13-5-2-6-14-22)12-4-3-7-18(20)16-8-10-17(23)11-9-16/h8-11,18,23H,2-7,12-15H2,1H3,(H,21,24)/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.469 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -3.35371	SlogP: 3.4106	Reactive groups: 0

Topological Properties
Globularity: 0.119651	Sterimol/B1: 2.64965	Sterimol/B2: 5.0134	Sterimol/B3: 5.16493
Sterimol/B4: 7.47282	Sterimol/L: 14.6652

Surface and Volume Properties
Accessible surface: 590.021	Positive charged surface: 449.663	Negative charged surface: 140.359	Volume: 343.625
Hydrophobic surface: 511.04	Hydrophilic surface: 78.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00794291
CHEMBRIDGE-ZINC04827855