MMsINC Database Search


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MMsINC code: MMs01792438

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

OCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2/c1-13-6-8-14(9-7-13)19-20-16(15-4-2-3-5-17(15)23-20)12-18(24-19)21(26)22-10-11-25/h2-9,12,23,25H,10-11H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.175 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.22893	SlogP: 3.41362	Reactive groups: 0

Topological Properties
Globularity: 0.0251142	Sterimol/B1: 1.9766	Sterimol/B2: 2.7522	Sterimol/B3: 2.75662
Sterimol/B4: 11.6261	Sterimol/L: 16.4144

Surface and Volume Properties
Accessible surface: 626.111	Positive charged surface: 371.086	Negative charged surface: 238.057	Volume: 335.5
Hydrophobic surface: 506.194	Hydrophilic surface: 119.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.