MMsINC Database Search


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MMsINC code: MMs01450964

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H23N3O2/c1-14-15(2)22-18-8-7-16(13-17(14)18)21(25)23-19-5-3-4-6-20(19)24-9-11-26-12-10-24/h3-8,13,22H,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.041 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.33752	SlogP: 3.87364	Reactive groups: 0

Topological Properties
Globularity: 0.0443769	Sterimol/B1: 3.36009	Sterimol/B2: 4.13086	Sterimol/B3: 4.45427
Sterimol/B4: 6.4046	Sterimol/L: 16.3456

Surface and Volume Properties
Accessible surface: 619.296	Positive charged surface: 411.203	Negative charged surface: 202.287	Volume: 345.375
Hydrophobic surface: 537.898	Hydrophilic surface: 81.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.