MMsINC Database Search


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MMsINC code: MMs02713865

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C21H23N3O2/c1-4-15(5-2)19(25)22-18-8-6-7-17(13-18)21-24-23-20(26-21)16-11-9-14(3)10-12-16/h6-13,15H,4-5H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.801 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -8.15492	SlogP: 5.08672	Reactive groups: 0

Topological Properties
Globularity: 0.0247246	Sterimol/B1: 2.42043	Sterimol/B2: 3.54333	Sterimol/B3: 5.18473
Sterimol/B4: 5.67077	Sterimol/L: 21.8917

Surface and Volume Properties
Accessible surface: 648.609	Positive charged surface: 390.686	Negative charged surface: 257.923	Volume: 353.125
Hydrophobic surface: 515.153	Hydrophilic surface: 133.456

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.