MMsINC Database Search


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MMsINC code: MMs00761117

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1CCCO)C

InChI:

InChI=1/C21H19N3O3/c1-23-18-10-5-3-7-14(18)16(20(23)26)13-19-22-17-9-4-2-8-15(17)21(27)24(19)11-6-12-25/h2-5,7-10,13,25H,6,11-12H2,1H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.614 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.61294	SlogP: 2.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0526485	Sterimol/B1: 2.68624	Sterimol/B2: 3.44686	Sterimol/B3: 3.88211
Sterimol/B4: 10.3941	Sterimol/L: 15.2781

Surface and Volume Properties
Accessible surface: 607.647	Positive charged surface: 395.857	Negative charged surface: 211.79	Volume: 341.75
Hydrophobic surface: 496.058	Hydrophilic surface: 111.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.