MMsINC Database Search


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MMsINC code: MMs01429870

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H19N3O2/c24-19(22-18-11-5-7-14-6-1-2-8-15(14)18)12-23-13-21-17-10-4-3-9-16(17)20(23)25/h1-4,6,8-10,13,18H,5,7,11-12H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4281 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.82307	SlogP: 3.09147	Reactive groups: 0

Topological Properties
Globularity: 0.0547691	Sterimol/B1: 2.49072	Sterimol/B2: 3.09807	Sterimol/B3: 4.23692
Sterimol/B4: 7.49907	Sterimol/L: 16.6419

Surface and Volume Properties
Accessible surface: 577.815	Positive charged surface: 361.355	Negative charged surface: 216.46	Volume: 319.25
Hydrophobic surface: 474.983	Hydrophilic surface: 102.832

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.