MMsINC Database Search


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MMsINC code: MMs01641163

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C(NNC(=O)CNC(=O)Cc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3O3/c25-19(13-17-11-6-10-15-7-4-5-12-18(15)17)22-14-20(26)23-24-21(27)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,22,25)(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.005 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.69532	SlogP: 1.95967	Reactive groups: 0

Topological Properties
Globularity: 0.0373944	Sterimol/B1: 3.32404	Sterimol/B2: 4.65963	Sterimol/B3: 4.75658
Sterimol/B4: 4.84029	Sterimol/L: 21.053

Surface and Volume Properties
Accessible surface: 657.391	Positive charged surface: 356.869	Negative charged surface: 290.189	Volume: 345.375
Hydrophobic surface: 514.236	Hydrophilic surface: 143.155

Pharmacophoric Properties
Hydrogen bond donors: 3	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.