MMsINC Database Search


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MMsINC code: MMs01120724

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C1N(CCC)C(=Nc2c1cccc2)C(NC)C

InChI:

InChI=1/C14H19N3O/c1-4-9-17-13(10(2)15-3)16-12-8-6-5-7-11(12)14(17)18/h5-8,10,15H,4,9H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1185 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.70859	SlogP: 2.1903	Reactive groups: 0

Topological Properties
Globularity: 0.092585	Sterimol/B1: 2.23231	Sterimol/B2: 2.86157	Sterimol/B3: 4.1003
Sterimol/B4: 7.32213	Sterimol/L: 12.5789

Surface and Volume Properties
Accessible surface: 477.441	Positive charged surface: 329.165	Negative charged surface: 148.276	Volume: 254.25
Hydrophobic surface: 377.593	Hydrophilic surface: 99.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01120725
COMGENEX-ZINC00250492