MMsINC Database Search


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MMsINC code: MMs00745334

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1cccc(C)c1C

InChI:

InChI=1/C20H21NO2/c1-15-7-3-10-18(16(15)2)22-13-6-14-23-19-11-4-8-17-9-5-12-21-20(17)19/h3-5,7-12H,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3719 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.70468	SlogP: 4.69954	Reactive groups: 0

Topological Properties
Globularity: 0.00705761	Sterimol/B1: 2.38005	Sterimol/B2: 2.5127	Sterimol/B3: 4.23079
Sterimol/B4: 5.69672	Sterimol/L: 19.2469

Surface and Volume Properties
Accessible surface: 609.369	Positive charged surface: 393.904	Negative charged surface: 210.147	Volume: 317.75
Hydrophobic surface: 583.954	Hydrophilic surface: 25.415

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

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.