MMsINC Database Search


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MMsINC code: MMs00600124

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1c(cccc1OC)C1Nc2c(c3c(cc2)cccc3)C(=O)C1

InChI:

InChI=1/C21H19NO3/c1-24-19-9-5-8-15(21(19)25-2)17-12-18(23)20-14-7-4-3-6-13(14)10-11-16(20)22-17/h3-11,17,22H,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.756 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.26355	SlogP: 4.6921	Reactive groups: 0

Topological Properties
Globularity: 0.169025	Sterimol/B1: 2.22257	Sterimol/B2: 4.17112	Sterimol/B3: 4.53781
Sterimol/B4: 7.19644	Sterimol/L: 14.956

Surface and Volume Properties
Accessible surface: 551.939	Positive charged surface: 375.971	Negative charged surface: 168.812	Volume: 319.25
Hydrophobic surface: 490.804	Hydrophilic surface: 61.135

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.