MMsINC Database Search


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MMsINC code: MMs00587962

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O1c2c(CN(C1)c1ccc(cc1)C(OCC)=O)c1c(cc2)cccc1

InChI:

InChI=1/C21H19NO3/c1-2-24-21(23)16-7-10-17(11-8-16)22-13-19-18-6-4-3-5-15(18)9-12-20(19)25-14-22/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.573 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.57173	SlogP: 4.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0137446	Sterimol/B1: 2.56362	Sterimol/B2: 3.19605	Sterimol/B3: 3.38889
Sterimol/B4: 6.94347	Sterimol/L: 18.4201

Surface and Volume Properties
Accessible surface: 588.657	Positive charged surface: 352.457	Negative charged surface: 226.009	Volume: 322.625
Hydrophobic surface: 500.009	Hydrophilic surface: 88.648

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.