MMsINC Database Search


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MMsINC code: MMs03457419

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(C=C(c3ccc(NC(=O)CCCC)cc3C)C1=O)cccc2

InChI:

InChI=1/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3085 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.46407	SlogP: 4.58332	Reactive groups: 0

Topological Properties
Globularity: 0.0340404	Sterimol/B1: 2.67083	Sterimol/B2: 3.58887	Sterimol/B3: 3.58976
Sterimol/B4: 5.74251	Sterimol/L: 21.0358

Surface and Volume Properties
Accessible surface: 617.608	Positive charged surface: 392.143	Negative charged surface: 225.464	Volume: 333.75
Hydrophobic surface: 503.712	Hydrophilic surface: 113.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.