MMsINC Database Search


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MMsINC code: MMs03000738

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N\C(=C\c1cccnc1)\C(=O)NCCCC)c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-2-3-12-21-19(24)17(13-15-8-7-11-20-14-15)22-18(23)16-9-5-4-6-10-16/h4-11,13-14H,2-3,12H2,1H3,(H,21,24)(H,22,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.455 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.82891	SlogP: 2.7688	Reactive groups: 0

Topological Properties
Globularity: 0.035368	Sterimol/B1: 3.00688	Sterimol/B2: 3.51322	Sterimol/B3: 5.14374
Sterimol/B4: 7.08341	Sterimol/L: 17.7181

Surface and Volume Properties
Accessible surface: 604.302	Positive charged surface: 400.925	Negative charged surface: 203.377	Volume: 326.125
Hydrophobic surface: 501.52	Hydrophilic surface: 102.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.