MMsINC Database Search


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MMsINC code: MMs00965465

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)C(C(=O)NCc1ncccc1)C

InChI:

InChI=1/C20H19N3O2/c1-15(20(25)22-14-17-10-5-6-12-21-17)23-13-7-11-18(23)19(24)16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4551 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.1103	SlogP: 3.3534	Reactive groups: 0

Topological Properties
Globularity: 0.0694071	Sterimol/B1: 2.27461	Sterimol/B2: 3.79988	Sterimol/B3: 5.47482
Sterimol/B4: 6.49077	Sterimol/L: 18.3015

Surface and Volume Properties
Accessible surface: 611.058	Positive charged surface: 361.537	Negative charged surface: 249.521	Volume: 329.375
Hydrophobic surface: 502.606	Hydrophilic surface: 108.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.