MMsINC Database Search


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MMsINC code: MMs02269163

Type: Neutral
Formula: C₁₇H₂₅N₃

SMILES:

n1ccc2c(cccc2)c1NCCCCN(CC)CC

InChI:

InChI=1/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-16-10-6-5-9-15(16)11-13-19-17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2309 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -3.06819	SlogP: 3.7687	Reactive groups: 0

Topological Properties
Globularity: 0.0361859	Sterimol/B1: 2.84109	Sterimol/B2: 3.1738	Sterimol/B3: 4.40638
Sterimol/B4: 6.39447	Sterimol/L: 17.3858

Surface and Volume Properties
Accessible surface: 573.646	Positive charged surface: 423.102	Negative charged surface: 141.297	Volume: 297.625
Hydrophobic surface: 503.145	Hydrophilic surface: 70.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02269165
NCID-ZINC01621216