MMsINC Database Search


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MMsINC code: MMs02226449

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc2c(CC2CNC(=O)\C=C\c2ccccc2)cc1OC

InChI:

InChI=1/C20H21NO3/c1-23-18-11-15-10-16(17(15)12-19(18)24-2)13-21-20(22)9-8-14-6-4-3-5-7-14/h3-9,11-12,16H,10,13H2,1-2H3,(H,21,22)/b9-8+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7953 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.02539	SlogP: 3.17307	Reactive groups: 0

Topological Properties
Globularity: 0.0327057	Sterimol/B1: 2.12208	Sterimol/B2: 2.6266	Sterimol/B3: 4.34655
Sterimol/B4: 7.4222	Sterimol/L: 20.4391

Surface and Volume Properties
Accessible surface: 631.093	Positive charged surface: 385.224	Negative charged surface: 192.321	Volume: 325.875
Hydrophobic surface: 564.987	Hydrophilic surface: 66.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.