MMsINC Database Search


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MMsINC code: MMs02953409

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NNC(CC)=C)c1[nH]c2c(cc(cc2)C)c1-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-4-14(3)22-23-20(24)19-18(15-8-6-5-7-9-15)16-12-13(2)10-11-17(16)21-19/h5-12,21-22H,3-4H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9812 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.34233	SlogP: 4.30142	Reactive groups: 1

Topological Properties
Globularity: 0.0409472	Sterimol/B1: 2.44645	Sterimol/B2: 4.27459	Sterimol/B3: 5.64463
Sterimol/B4: 7.00621	Sterimol/L: 17.0564

Surface and Volume Properties
Accessible surface: 614.444	Positive charged surface: 355.287	Negative charged surface: 254.047	Volume: 326.5
Hydrophobic surface: 490.551	Hydrophilic surface: 123.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.