MMsINC Database Search


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MMsINC code: MMs03679711

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(N)c1c(-c2cccnc2)c(n(C(C)C)c1C)CCCCC

InChI:

InChI=1/C19H27N3O/c1-5-6-7-10-16-18(15-9-8-11-21-12-15)17(19(20)23)14(4)22(16)13(2)3/h8-9,11-13H,5-7,10H2,1-4H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8305 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -4.1711	SlogP: 4.36649	Reactive groups: 0

Topological Properties
Globularity: 0.142198	Sterimol/B1: 3.42234	Sterimol/B2: 4.17952	Sterimol/B3: 5.0277
Sterimol/B4: 8.21484	Sterimol/L: 14.2883

Surface and Volume Properties
Accessible surface: 594.748	Positive charged surface: 424.361	Negative charged surface: 170.388	Volume: 334.625
Hydrophobic surface: 425.87	Hydrophilic surface: 168.878

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.