MMsINC Database Search


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MMsINC code: MMs01973817

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3/c1-4-22(5-2)19-16-8-6-7-9-17(16)20-18(21-19)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.288 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -6.18709	SlogP: 4.45142	Reactive groups: 0

Topological Properties
Globularity: 0.13555	Sterimol/B1: 2.37285	Sterimol/B2: 3.19867	Sterimol/B3: 7.25032
Sterimol/B4: 7.5334	Sterimol/L: 14.7568

Surface and Volume Properties
Accessible surface: 553.562	Positive charged surface: 352.405	Negative charged surface: 195.444	Volume: 310
Hydrophobic surface: 481.359	Hydrophilic surface: 72.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.