MMsINC Database Search


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MMsINC code: MMs03102506

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C17H25N3O/c1-14-6-5-11-20(13-14)16-8-7-15(12-18-16)17(21)19-9-3-2-4-10-19/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0265 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.11562	SlogP: 2.944	Reactive groups: 0

Topological Properties
Globularity: 0.0627139	Sterimol/B1: 2.69687	Sterimol/B2: 2.74339	Sterimol/B3: 4.43923
Sterimol/B4: 5.89452	Sterimol/L: 16.4902

Surface and Volume Properties
Accessible surface: 548.954	Positive charged surface: 431.653	Negative charged surface: 117.301	Volume: 297.625
Hydrophobic surface: 477.493	Hydrophilic surface: 71.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.