MMsINC Database Search


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MMsINC code: MMs00416096

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(ccnc1NCCCc1ccccc1)C

InChI:

InChI=1/C14H17N3/c1-12-9-11-16-14(17-12)15-10-5-8-13-6-3-2-4-7-13/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2876 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.03047	SlogP: 2.82969	Reactive groups: 0

Topological Properties
Globularity: 0.0491235	Sterimol/B1: 2.36868	Sterimol/B2: 3.61586	Sterimol/B3: 3.62058
Sterimol/B4: 5.90042	Sterimol/L: 16.7831

Surface and Volume Properties
Accessible surface: 500.094	Positive charged surface: 347.403	Negative charged surface: 152.691	Volume: 243.125
Hydrophobic surface: 447.536	Hydrophilic surface: 52.558

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: no related molecules available.