MMsINC Database Search


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MMsINC code: MMs00966755

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2)CC)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C21H19N3O/c1-2-15-9-11-16(12-10-15)23-20-18-7-3-4-8-19(18)21(25)24(20)17-6-5-13-22-14-17/h3-14,20,23H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7972 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.57381	SlogP: 4.51057	Reactive groups: 0

Topological Properties
Globularity: 0.064398	Sterimol/B1: 3.44593	Sterimol/B2: 4.06233	Sterimol/B3: 4.56668
Sterimol/B4: 8.60879	Sterimol/L: 15.6037

Surface and Volume Properties
Accessible surface: 577.502	Positive charged surface: 363.866	Negative charged surface: 213.635	Volume: 328.25
Hydrophobic surface: 491.814	Hydrophilic surface: 85.688

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.