MMsINC Database Search


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MMsINC code: MMs02047670

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccccc1CCNC(=O)NC1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C20H23N3O3/c1-26-18-10-6-5-7-15(18)11-12-21-20(25)22-16-13-19(24)23(14-16)17-8-3-2-4-9-17/h2-10,16H,11-14H2,1H3,(H2,21,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4933 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.40528	SlogP: 2.34237	Reactive groups: 1

Topological Properties
Globularity: 0.0240916	Sterimol/B1: 2.40101	Sterimol/B2: 2.51901	Sterimol/B3: 4.1393
Sterimol/B4: 7.2046	Sterimol/L: 21.0851

Surface and Volume Properties
Accessible surface: 655.348	Positive charged surface: 439.225	Negative charged surface: 216.123	Volume: 345.75
Hydrophobic surface: 548.652	Hydrophilic surface: 106.696

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