MMsINC Database Search


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MMsINC code: MMs01709070

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C19H23N5O2/c25-18(9-11-21-19(26)22-16-6-2-1-3-7-16)24-14-12-23(13-15-24)17-8-4-5-10-20-17/h1-8,10H,9,11-15H2,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5941 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -2.3004	SlogP: 1.942	Reactive groups: 0

Topological Properties
Globularity: 0.0388323	Sterimol/B1: 2.86297	Sterimol/B2: 4.21515	Sterimol/B3: 4.26057
Sterimol/B4: 4.68866	Sterimol/L: 21.7655

Surface and Volume Properties
Accessible surface: 643.548	Positive charged surface: 460.528	Negative charged surface: 183.02	Volume: 342.625
Hydrophobic surface: 526.057	Hydrophilic surface: 117.491

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.