MMsINC Database Search


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MMsINC code: MMs00788447

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCCn1c2c(nc1CNC=O)cccc2)c1ccccc1C

InChI:

InChI=1/C19H21N3O2/c1-15-7-2-5-10-18(15)24-12-6-11-22-17-9-4-3-8-16(17)21-19(22)13-20-14-23/h2-5,7-10,14H,6,11-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1148 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.77978	SlogP: 3.59262	Reactive groups: 0

Topological Properties
Globularity: 0.114391	Sterimol/B1: 2.03135	Sterimol/B2: 5.33106	Sterimol/B3: 6.66776
Sterimol/B4: 7.08536	Sterimol/L: 16.6633

Surface and Volume Properties
Accessible surface: 616.296	Positive charged surface: 389.835	Negative charged surface: 226.461	Volume: 324
Hydrophobic surface: 505.213	Hydrophilic surface: 111.083

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.