MMsINC Database Search


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MMsINC code: MMs03236945

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1nn(c2c1cccc2)C1(CC1c1ccccc1)CCCC

InChI:

InChI=1/C19H21N3/c1-2-3-13-19(14-16(19)15-9-5-4-6-10-15)22-18-12-8-7-11-17(18)20-21-22/h4-12,16H,2-3,13-14H2,1H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5395 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -4.66463	SlogP: 4.8158	Reactive groups: 0

Topological Properties
Globularity: 0.108777	Sterimol/B1: 2.33224	Sterimol/B2: 2.93564	Sterimol/B3: 4.82216
Sterimol/B4: 9.91326	Sterimol/L: 13.7561

Surface and Volume Properties
Accessible surface: 548.634	Positive charged surface: 308.219	Negative charged surface: 240.414	Volume: 305
Hydrophobic surface: 459.896	Hydrophilic surface: 88.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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.