MMsINC Database Search


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MMsINC code: MMs01200413

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1NC(CC)C)C1CC1

InChI:

InChI=1/C15H19N3/c1-3-10(2)16-15-12-6-4-5-7-13(12)17-14(18-15)11-8-9-11/h4-7,10-11H,3,8-9H2,1-2H3,(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.221 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -3.39212	SlogP: 3.7176	Reactive groups: 0

Topological Properties
Globularity: 0.139837	Sterimol/B1: 2.03214	Sterimol/B2: 4.94929	Sterimol/B3: 5.56711
Sterimol/B4: 6.57064	Sterimol/L: 12.1085

Surface and Volume Properties
Accessible surface: 501.849	Positive charged surface: 329.352	Negative charged surface: 167.281	Volume: 259
Hydrophobic surface: 390.938	Hydrophilic surface: 110.911

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

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.