MMsINC Database Search


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MMsINC code: MMs00592186

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1c(cc(nc1Nc1ccc(cc1)CC)C)C

InChI:

InChI=1/C14H17N3/c1-4-12-5-7-13(8-6-12)17-14-15-10(2)9-11(3)16-14/h5-9H,4H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7057 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -4.12572	SlogP: 3.39941	Reactive groups: 0

Topological Properties
Globularity: 0.040332	Sterimol/B1: 2.40122	Sterimol/B2: 3.76356	Sterimol/B3: 4.41958
Sterimol/B4: 4.56096	Sterimol/L: 15.499

Surface and Volume Properties
Accessible surface: 492.495	Positive charged surface: 330.586	Negative charged surface: 161.909	Volume: 242.125
Hydrophobic surface: 422.968	Hydrophilic surface: 69.527

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.