MMsINC Database Search


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MMsINC code: MMs00593628

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1c2c(ccc(N(C)C)c2)C(C(C#N)=C1N)c1ccccc1OCC

InChI:

InChI=1/C20H21N3O2/c1-4-24-17-8-6-5-7-14(17)19-15-10-9-13(23(2)3)11-18(15)25-20(22)16(19)12-21/h5-11,19H,4,22H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2556 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.59245	SlogP: 3.36948	Reactive groups: 0

Topological Properties
Globularity: 0.182591	Sterimol/B1: 2.15138	Sterimol/B2: 2.19958	Sterimol/B3: 7.17675
Sterimol/B4: 8.61708	Sterimol/L: 14.9595

Surface and Volume Properties
Accessible surface: 600.754	Positive charged surface: 413.052	Negative charged surface: 187.702	Volume: 336
Hydrophobic surface: 459.205	Hydrophilic surface: 141.549

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.