MMsINC Database Search


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MMsINC code: MMs01886016

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C19H19N3O/c23-19(20-13-7-2-1-3-8-13)14-9-6-12-17-18(14)22-16-11-5-4-10-15(16)21-17/h4-6,9-13H,1-3,7-8H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.309 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.11683	SlogP: 3.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0345556	Sterimol/B1: 3.2729	Sterimol/B2: 3.45679	Sterimol/B3: 3.48344
Sterimol/B4: 7.83661	Sterimol/L: 16.6757

Surface and Volume Properties
Accessible surface: 559.636	Positive charged surface: 361.007	Negative charged surface: 198.629	Volume: 302.5
Hydrophobic surface: 487.348	Hydrophilic surface: 72.288

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.