MMsINC Database Search


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MMsINC code: MMs03210768

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CC(Oc1ncccc1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C20H27NO2/c1-4-17(5-2)14-18-9-11-19(12-10-18)22-15-16(3)23-20-8-6-7-13-21-20/h6-13,16-17H,4-5,14-15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9894 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.71033	SlogP: 4.90657	Reactive groups: 0

Topological Properties
Globularity: 0.0530711	Sterimol/B1: 2.21797	Sterimol/B2: 3.20802	Sterimol/B3: 4.18058
Sterimol/B4: 7.418	Sterimol/L: 19.6642

Surface and Volume Properties
Accessible surface: 636.93	Positive charged surface: 437.209	Negative charged surface: 199.721	Volume: 339.875
Hydrophobic surface: 557.372	Hydrophilic surface: 79.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.