MMsINC Database Search


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MMsINC code: MMs02572973

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O(CCC)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C15H19N3O/c1-4-9-19-14-7-5-13(6-8-14)18-15-16-11(2)10-12(3)17-15/h5-8,10H,4,9H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7859 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.71594	SlogP: 3.62584	Reactive groups: 0

Topological Properties
Globularity: 0.0229082	Sterimol/B1: 2.54711	Sterimol/B2: 3.5233	Sterimol/B3: 4.09787
Sterimol/B4: 4.79047	Sterimol/L: 17.926

Surface and Volume Properties
Accessible surface: 539.65	Positive charged surface: 375.467	Negative charged surface: 164.183	Volume: 269.75
Hydrophobic surface: 464.91	Hydrophilic surface: 74.74

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.