MMsINC Database Search


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MMsINC code: MMs00871985

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

OC1(c2c(N(CCCC)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-3-4-13-23-18-12-8-6-10-16(18)21(25,20(23)24)19-14(2)22-17-11-7-5-9-15(17)19/h5-12,22,25H,3-4,13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0434 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.81623	SlogP: 4.17042	Reactive groups: 0

Topological Properties
Globularity: 0.192752	Sterimol/B1: 2.22535	Sterimol/B2: 3.42816	Sterimol/B3: 5.2498
Sterimol/B4: 9.16799	Sterimol/L: 15.1453

Surface and Volume Properties
Accessible surface: 576.311	Positive charged surface: 364.708	Negative charged surface: 207.305	Volume: 334.25
Hydrophobic surface: 467.174	Hydrophilic surface: 109.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.