MMsINC Database Search


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MMsINC code: MMs01911126

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)c1ccccc1C)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.477 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.64529	SlogP: 4.08214	Reactive groups: 0

Topological Properties
Globularity: 0.12949	Sterimol/B1: 2.0016	Sterimol/B2: 2.55287	Sterimol/B3: 5.12499
Sterimol/B4: 8.63069	Sterimol/L: 13.9268

Surface and Volume Properties
Accessible surface: 569.701	Positive charged surface: 360.662	Negative charged surface: 209.039	Volume: 334
Hydrophobic surface: 481.051	Hydrophilic surface: 88.65

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.