MMsINC Database Search


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MMsINC code: MMs01294122

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC)c1cc2nc(n(c2cc1)Cc1ccccc1)NCCCO

InChI:

InChI=1/C19H23N3O2/c1-2-24-16-9-10-18-17(13-16)21-19(20-11-6-12-23)22(18)14-15-7-4-3-5-8-15/h3-5,7-10,13,23H,2,6,11-12,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7715 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.24151	SlogP: 3.544	Reactive groups: 0

Topological Properties
Globularity: 0.0578209	Sterimol/B1: 2.86235	Sterimol/B2: 3.43423	Sterimol/B3: 4.47452
Sterimol/B4: 8.70539	Sterimol/L: 18.0387

Surface and Volume Properties
Accessible surface: 623.674	Positive charged surface: 426.173	Negative charged surface: 197.501	Volume: 331
Hydrophobic surface: 491.402	Hydrophilic surface: 132.272

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.