MMsINC Database Search


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MMsINC code: MMs00778308

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCOc1c2ncccc2ccc1)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C21H21NO3/c1-3-6-16-10-11-18(20(15-16)23-2)24-13-14-25-19-9-4-7-17-8-5-12-22-21(17)19/h3-5,7-12,15H,1,6,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.111 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.39051	SlogP: 4.42967	Reactive groups: 0

Topological Properties
Globularity: 0.0599892	Sterimol/B1: 2.10633	Sterimol/B2: 2.12578	Sterimol/B3: 5.65353
Sterimol/B4: 7.12209	Sterimol/L: 19.0218

Surface and Volume Properties
Accessible surface: 651.968	Positive charged surface: 453.417	Negative charged surface: 192.844	Volume: 339
Hydrophobic surface: 570.659	Hydrophilic surface: 81.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.