MMsINC Database Search


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MMsINC code: MMs00930849

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3ccc(cc3)C)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-6-8-16(9-7-15)19-14-20-18-4-2-3-5-21(18)26-22(25(20)24-19)17-10-12-23-13-11-17/h2-13,20,22H,14H2,1H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.142 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.41972	SlogP: 4.82332	Reactive groups: 0

Topological Properties
Globularity: 0.0621406	Sterimol/B1: 2.84997	Sterimol/B2: 4.19216	Sterimol/B3: 6.12561
Sterimol/B4: 7.2776	Sterimol/L: 15.2046

Surface and Volume Properties
Accessible surface: 596.318	Positive charged surface: 377.012	Negative charged surface: 219.306	Volume: 336.375
Hydrophobic surface: 560.3	Hydrophilic surface: 36.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.