MMsINC Database Search


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MMsINC code: MMs02219647

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc(N(C)C)c(OC)cc1\C=C/1\Cc2c(cccc2)C\1=O

InChI:

InChI=1/C20H21NO3/c1-21(2)17-12-18(23-3)14(11-19(17)24-4)10-15-9-13-7-5-6-8-16(13)20(15)22/h5-8,10-12H,9H2,1-4H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.491 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.18514	SlogP: 3.59217	Reactive groups: 1

Topological Properties
Globularity: 0.0817105	Sterimol/B1: 2.12409	Sterimol/B2: 4.68054	Sterimol/B3: 5.24943
Sterimol/B4: 7.14926	Sterimol/L: 16.3964

Surface and Volume Properties
Accessible surface: 587.366	Positive charged surface: 465.125	Negative charged surface: 122.242	Volume: 322
Hydrophobic surface: 557.335	Hydrophilic surface: 30.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.