MMsINC Database Search


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MMsINC code: MMs01073052

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NC1CCCCC1C

InChI:

InChI=1/C16H21N3/c1-11-7-8-15-13(9-11)16(18-10-17-15)19-14-6-4-3-5-12(14)2/h7-10,12,14H,3-6H2,1-2H3,(H,17,18,19)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4862 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.38897	SlogP: 3.92882	Reactive groups: 0

Topological Properties
Globularity: 0.175322	Sterimol/B1: 2.02883	Sterimol/B2: 4.2144	Sterimol/B3: 4.66347
Sterimol/B4: 8.48611	Sterimol/L: 12.831

Surface and Volume Properties
Accessible surface: 494.529	Positive charged surface: 346.394	Negative charged surface: 143.099	Volume: 270
Hydrophobic surface: 413.628	Hydrophilic surface: 80.901

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

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.