MMsINC Database Search


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MMsINC code: MMs00923768

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccccc1CN1C(CCC1=O)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C20H23N3O3/c1-20(19(25)22-13-15-6-5-11-21-12-15)10-9-18(24)23(20)14-16-7-3-4-8-17(16)26-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8363 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -2.71747	SlogP: 2.8205	Reactive groups: 0

Topological Properties
Globularity: 0.156205	Sterimol/B1: 2.47794	Sterimol/B2: 4.45429	Sterimol/B3: 4.5755
Sterimol/B4: 8.04149	Sterimol/L: 16.0498

Surface and Volume Properties
Accessible surface: 596.495	Positive charged surface: 419.41	Negative charged surface: 177.085	Volume: 346.625
Hydrophobic surface: 512.222	Hydrophilic surface: 84.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.