MMsINC Database Search


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MMsINC code: MMs01178953

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N(Cc1ncccc1)CC(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H21N3O/c1-14(2)12-22(13-16-8-5-6-10-20-16)19(23)18-11-15-7-3-4-9-17(15)21-18/h3-11,14,21H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.039 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.26127	SlogP: 4.1277	Reactive groups: 0

Topological Properties
Globularity: 0.132857	Sterimol/B1: 2.46539	Sterimol/B2: 3.5554	Sterimol/B3: 5.58143
Sterimol/B4: 7.45917	Sterimol/L: 14.788

Surface and Volume Properties
Accessible surface: 551.917	Positive charged surface: 337.516	Negative charged surface: 208.152	Volume: 311.625
Hydrophobic surface: 479.341	Hydrophilic surface: 72.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.