MMsINC Database Search


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MMsINC code: MMs01227225

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

N#CCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4177 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.68043	SlogP: 1.59418	Reactive groups: 0

Topological Properties
Globularity: 0.111207	Sterimol/B1: 2.91266	Sterimol/B2: 3.84132	Sterimol/B3: 4.08306
Sterimol/B4: 5.17472	Sterimol/L: 13.4991

Surface and Volume Properties
Accessible surface: 455.18	Positive charged surface: 318.6	Negative charged surface: 136.58	Volume: 229.625
Hydrophobic surface: 362.143	Hydrophilic surface: 93.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01227227
ENAMINE-ZINC00231737