MMsINC Database Search


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MMsINC code: MMs00985892

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)CCNC(=O)c1n(nc(c1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8675 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.35819	SlogP: 3.55189	Reactive groups: 0

Topological Properties
Globularity: 0.0378314	Sterimol/B1: 2.98167	Sterimol/B2: 4.41702	Sterimol/B3: 5.4951
Sterimol/B4: 6.84086	Sterimol/L: 19.0379

Surface and Volume Properties
Accessible surface: 673.733	Positive charged surface: 420.962	Negative charged surface: 252.771	Volume: 356.25
Hydrophobic surface: 593.873	Hydrophilic surface: 79.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.