MMsINC Database Search


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MMsINC code: MMs00708410

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C(OCC=C)Cn1c2c(c3c1cccc3)cccc2)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5028 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.57394	SlogP: 4.7922	Reactive groups: 0

Topological Properties
Globularity: 0.160705	Sterimol/B1: 2.28374	Sterimol/B2: 2.56006	Sterimol/B3: 6.18807
Sterimol/B4: 9.38015	Sterimol/L: 14.8382

Surface and Volume Properties
Accessible surface: 586.529	Positive charged surface: 338.131	Negative charged surface: 239.12	Volume: 323.25
Hydrophobic surface: 468.684	Hydrophilic surface: 117.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.