MMsINC Database Search


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MMsINC code: MMs02797923

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C18H21N3O2/c1-23-15-8-5-7-14(13-15)20-17-16(9-6-10-19-17)18(22)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6878 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.90299	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0679338	Sterimol/B1: 2.51331	Sterimol/B2: 3.50083	Sterimol/B3: 4.44584
Sterimol/B4: 8.35416	Sterimol/L: 15.3706

Surface and Volume Properties
Accessible surface: 570.105	Positive charged surface: 423.857	Negative charged surface: 146.248	Volume: 306.125
Hydrophobic surface: 517.948	Hydrophilic surface: 52.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.