MMsINC Database Search


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MMsINC code: MMs01162151

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

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

InChI:

InChI=1/C19H29N3O/c1-4-6-7-10-13-20-15(3)18-21-17-12-9-8-11-16(17)19(23)22(18)14-5-2/h8-9,11-12,15,20H,4-7,10,13-14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9454 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -4.78323	SlogP: 4.1408	Reactive groups: 0

Topological Properties
Globularity: 0.07548	Sterimol/B1: 2.58051	Sterimol/B2: 5.28508	Sterimol/B3: 5.37281
Sterimol/B4: 7.34394	Sterimol/L: 18.212

Surface and Volume Properties
Accessible surface: 632.65	Positive charged surface: 448.892	Negative charged surface: 183.758	Volume: 339.75
Hydrophobic surface: 521.495	Hydrophilic surface: 111.155

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

MMs01162152
COMGENEX-ZINC04796703