MMsINC Database Search


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MMsINC code: MMs00966272

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccccc2C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C21H19N3O/c1-14-11-12-19(22-13-14)24-20(23-18-10-6-3-7-15(18)2)16-8-4-5-9-17(16)21(24)25/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0659 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.21687	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.157384	Sterimol/B1: 2.90985	Sterimol/B2: 4.33486	Sterimol/B3: 4.4236
Sterimol/B4: 8.65152	Sterimol/L: 14.7326

Surface and Volume Properties
Accessible surface: 574.595	Positive charged surface: 349.314	Negative charged surface: 225.281	Volume: 326
Hydrophobic surface: 518.443	Hydrophilic surface: 56.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.