MMsINC Database Search


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MMsINC code: MMs01966624

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1Nc2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C20H19N3O3/c24-11-5-10-23-18(21-17-9-4-2-7-14(17)20(23)26)12-15-13-6-1-3-8-16(13)22-19(15)25/h1-4,6-9,15,24H,5,10-12H2,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9876 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.02147	SlogP: 2.6808	Reactive groups: 0

Topological Properties
Globularity: 0.0716462	Sterimol/B1: 2.97779	Sterimol/B2: 3.43221	Sterimol/B3: 3.50304
Sterimol/B4: 9.51979	Sterimol/L: 16.0433

Surface and Volume Properties
Accessible surface: 592.824	Positive charged surface: 375.789	Negative charged surface: 217.035	Volume: 329
Hydrophobic surface: 444.021	Hydrophilic surface: 148.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.