MMsINC Database Search


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MMsINC code: MMs02696850

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1cc(Nc2nc3c(n2C(CCC)C)cccc3)ccc1

InChI:

InChI=1/C19H23N3O/c1-4-8-14(2)22-18-12-6-5-11-17(18)21-19(22)20-15-9-7-10-16(13-15)23-3/h5-7,9-14H,4,8H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0064 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.34244	SlogP: 5.2451	Reactive groups: 0

Topological Properties
Globularity: 0.109774	Sterimol/B1: 2.16223	Sterimol/B2: 2.44516	Sterimol/B3: 5.85078
Sterimol/B4: 10.6209	Sterimol/L: 14.1149

Surface and Volume Properties
Accessible surface: 589.273	Positive charged surface: 391.856	Negative charged surface: 197.418	Volume: 318.5
Hydrophobic surface: 517.628	Hydrophilic surface: 71.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.