MMsINC Database Search


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MMsINC code: MMs01195601

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1)Cc1oc2c(c1)cccc2

InChI:

InChI=1/C21H21NO3/c23-21(20-11-6-12-24-20)22(14-16-7-2-1-3-8-16)15-18-13-17-9-4-5-10-19(17)25-18/h1-5,7-10,13,20H,6,11-12,14-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1765 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.48619	SlogP: 4.6734	Reactive groups: 0

Topological Properties
Globularity: 0.086419	Sterimol/B1: 2.50312	Sterimol/B2: 3.00928	Sterimol/B3: 4.31595
Sterimol/B4: 9.50815	Sterimol/L: 15.7937

Surface and Volume Properties
Accessible surface: 595.229	Positive charged surface: 362.409	Negative charged surface: 227.059	Volume: 331.375
Hydrophobic surface: 537.742	Hydrophilic surface: 57.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.