MMsINC Database Search


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MMsINC code: MMs01157608

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C(NCCCC)CC

InChI:

InChI=1/C17H25N3O/c1-4-7-12-18-14(5-2)16-19-15-11-9-8-10-13(15)17(21)20(16)6-3/h8-11,14,18H,4-7,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2434 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -3.75279	SlogP: 3.3606	Reactive groups: 0

Topological Properties
Globularity: 0.152718	Sterimol/B1: 2.30238	Sterimol/B2: 4.38306	Sterimol/B3: 5.21787
Sterimol/B4: 5.9987	Sterimol/L: 16.697

Surface and Volume Properties
Accessible surface: 559.85	Positive charged surface: 386.024	Negative charged surface: 173.826	Volume: 305.625
Hydrophobic surface: 450.52	Hydrophilic surface: 109.33

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

MMs01157609
COMGENEX-ZINC04753064