MMsINC Database Search


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MMsINC code: MMs02091273

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C20H21NO3/c1-4-21(5-2)16-9-6-15-12-18(20(22)24-19(15)13-16)14-7-10-17(23-3)11-8-14/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.591 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.1807	SlogP: 4.001	Reactive groups: 0

Topological Properties
Globularity: 0.0421487	Sterimol/B1: 2.33877	Sterimol/B2: 2.87629	Sterimol/B3: 4.34432
Sterimol/B4: 6.33495	Sterimol/L: 18.5511

Surface and Volume Properties
Accessible surface: 595.266	Positive charged surface: 391.155	Negative charged surface: 204.111	Volume: 324.75
Hydrophobic surface: 469.158	Hydrophilic surface: 126.108

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.