MMsINC Database Search


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MMsINC code: MMs00919601

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(CC)c1ccccc1CNc1cc2ncn(c2cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7018 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.16952	SlogP: 4.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0738509	Sterimol/B1: 2.35766	Sterimol/B2: 5.04368	Sterimol/B3: 5.77976
Sterimol/B4: 5.98648	Sterimol/L: 17.8998

Surface and Volume Properties
Accessible surface: 606.052	Positive charged surface: 420.608	Negative charged surface: 185.444	Volume: 322.75
Hydrophobic surface: 515.612	Hydrophilic surface: 90.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.