MMsINC Database Search


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MMsINC code: MMs01161724

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

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

InChI:

InChI=1/C18H27N3O/c1-4-6-7-10-13-19-14(3)17-20-16-12-9-8-11-15(16)18(22)21(17)5-2/h8-9,11-12,14,19H,4-7,10,13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.676 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -4.58146	SlogP: 3.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0793524	Sterimol/B1: 2.34583	Sterimol/B2: 4.18638	Sterimol/B3: 5.43517
Sterimol/B4: 5.45839	Sterimol/L: 19.0602

Surface and Volume Properties
Accessible surface: 604.85	Positive charged surface: 426.34	Negative charged surface: 178.51	Volume: 324.75
Hydrophobic surface: 493.576	Hydrophilic surface: 111.274

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

MMs01161725
COMGENEX-ZINC04796074