MMsINC Database Search


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MMsINC code: MMs01013483

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)CN1c2c(-n3c(ccc3)C1=O)cccc2

InChI:

InChI=1/C21H19N3O3/c1-27-16-7-4-6-15(12-16)13-22-20(25)14-24-18-9-3-2-8-17(18)23-11-5-10-19(23)21(24)26/h2-12H,13-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7929 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -3.90824	SlogP: 3.0289	Reactive groups: 0

Topological Properties
Globularity: 0.0258155	Sterimol/B1: 2.75155	Sterimol/B2: 3.75984	Sterimol/B3: 4.06795
Sterimol/B4: 6.976	Sterimol/L: 18.4194

Surface and Volume Properties
Accessible surface: 632.278	Positive charged surface: 373.861	Negative charged surface: 258.417	Volume: 343.75
Hydrophobic surface: 510.913	Hydrophilic surface: 121.365

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.