MMsINC Database Search


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MMsINC code: MMs03454097

Type: Neutral
Formula: C₁₅H₂₁N₃-2

SMILES:

n1ccccc1C1[N-]C(CCC1)C1[N-]CCCC1

InChI:

InChI=1/C15H21N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1,3,6,10,13-15H,2,4-5,7-9,11H2/q-2/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1558 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -1.34418	SlogP: 4.0706	Reactive groups: 0

Topological Properties
Globularity: 0.154911	Sterimol/B1: 2.60508	Sterimol/B2: 2.94041	Sterimol/B3: 4.78658
Sterimol/B4: 7.04045	Sterimol/L: 13.0263

Surface and Volume Properties
Accessible surface: 494.96	Positive charged surface: 373.526	Negative charged surface: 121.434	Volume: 257.625
Hydrophobic surface: 481.502	Hydrophilic surface: 13.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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.