MMsINC Database Search


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MMsINC code: MMs00967810

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCCc1cc(ccc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3559 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.05046	SlogP: 3.64488	Reactive groups: 0

Topological Properties
Globularity: 0.0172793	Sterimol/B1: 2.82064	Sterimol/B2: 3.24912	Sterimol/B3: 4.02078
Sterimol/B4: 5.5473	Sterimol/L: 23.1898

Surface and Volume Properties
Accessible surface: 683.422	Positive charged surface: 420.137	Negative charged surface: 263.285	Volume: 353.25
Hydrophobic surface: 585.816	Hydrophilic surface: 97.606

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.