MMsINC Database Search


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MMsINC code: MMs02703285

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC)c1cc(cc(CC=C)c1O)\C=C(/C#N)\c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-4-6-18-11-16(13-20(21(18)23)24-5-2)12-19(14-22)17-9-7-15(3)8-10-17/h4,7-13,23H,1,5-6H2,2-3H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4691 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.66684	SlogP: 4.89197	Reactive groups: 0

Topological Properties
Globularity: 0.0645149	Sterimol/B1: 2.49062	Sterimol/B2: 3.27864	Sterimol/B3: 4.76248
Sterimol/B4: 10.9162	Sterimol/L: 16.0837

Surface and Volume Properties
Accessible surface: 626.893	Positive charged surface: 384.778	Negative charged surface: 242.115	Volume: 336.125
Hydrophobic surface: 462.284	Hydrophilic surface: 164.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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.