MMsINC Database Search


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MMsINC code: MMs02549157

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1ccn(CC)c1CNCc1ccccc1

InChI:

InChI=1/C13H17N3/c1-2-16-9-8-15-13(16)11-14-10-12-6-4-3-5-7-12/h3-9,14H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5847 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.55054	SlogP: 2.992	Reactive groups: 0

Topological Properties
Globularity: 0.105616	Sterimol/B1: 2.57188	Sterimol/B2: 3.12884	Sterimol/B3: 3.87972
Sterimol/B4: 6.55408	Sterimol/L: 13.5924

Surface and Volume Properties
Accessible surface: 470.736	Positive charged surface: 320.259	Negative charged surface: 150.477	Volume: 233.625
Hydrophobic surface: 390.523	Hydrophilic surface: 80.213

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

MMs02549158
OAKWOOD-ZINC04243940