MMsINC Database Search


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MMsINC code: MMs00965471

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)C(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C20H19N3O2/c1-15(20(25)22-14-16-7-5-11-21-13-16)23-12-6-10-18(23)19(24)17-8-3-2-4-9-17/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)=81.6103 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -2.95738	SlogP: 3.3534	Reactive groups: 0

Topological Properties
Globularity: 0.0688479	Sterimol/B1: 2.2702	Sterimol/B2: 3.88655	Sterimol/B3: 5.56023
Sterimol/B4: 6.49611	Sterimol/L: 18.3162

Surface and Volume Properties
Accessible surface: 606.742	Positive charged surface: 370.072	Negative charged surface: 236.67	Volume: 329.625
Hydrophobic surface: 494.025	Hydrophilic surface: 112.717

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.