MMsINC Database Search


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MMsINC code: MMs00964587

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C21H23N3O2/c1-14-8-9-15(2)19(12-14)24-20-13-17(21(25)22-10-11-26-3)16-6-4-5-7-18(16)23-20/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.411 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.82816	SlogP: 3.97144	Reactive groups: 0

Topological Properties
Globularity: 0.0489409	Sterimol/B1: 2.41684	Sterimol/B2: 4.89273	Sterimol/B3: 6.39113
Sterimol/B4: 6.78981	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 640.452	Positive charged surface: 434.126	Negative charged surface: 201.74	Volume: 353.625
Hydrophobic surface: 575.095	Hydrophilic surface: 65.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.