MMsINC Database Search


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MMsINC code: MMs00364563

Type: Neutral
Formula: C₂₀H₃₃NO₂

SMILES:

O(CCC)c1ccc(cc1)C(O)(CCC)CCN1CCCCC1

InChI:

InChI=1/C20H33NO2/c1-3-12-20(22,13-16-21-14-6-5-7-15-21)18-8-10-19(11-9-18)23-17-4-2/h8-11,22H,3-7,12-17H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1739 kcal/mol

Physical Properties
Molecular Weight: 319.489 g/mol	logS: -3.63327	SlogP: 4.6506	Reactive groups: 0

Topological Properties
Globularity: 0.069354	Sterimol/B1: 2.3159	Sterimol/B2: 2.47578	Sterimol/B3: 5.1181
Sterimol/B4: 9.73547	Sterimol/L: 18.0801

Surface and Volume Properties
Accessible surface: 643.882	Positive charged surface: 495.405	Negative charged surface: 148.477	Volume: 352.625
Hydrophobic surface: 558.512	Hydrophilic surface: 85.37

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: 0

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Ions/Tautomers related molecules

MMs00364564
ASINEX-ZINC04716296