MMsINC Database Search


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MMsINC code: MMs03099949

Type: Neutral
Formula: C₁₅H₂₃N₃

SMILES:

N1CCN(CC1)C1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C15H23N3/c1-2-4-14(5-3-1)12-17-9-6-15(13-17)18-10-7-16-8-11-18/h1-5,15-16H,6-13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5265 kcal/mol

Physical Properties
Molecular Weight: 245.37 g/mol	logS: -1.42061	SlogP: 1.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0640286	Sterimol/B1: 3.10191	Sterimol/B2: 3.20025	Sterimol/B3: 3.49209
Sterimol/B4: 4.06354	Sterimol/L: 15.7429

Surface and Volume Properties
Accessible surface: 496.807	Positive charged surface: 391.615	Negative charged surface: 105.193	Volume: 263.875
Hydrophobic surface: 458.573	Hydrophilic surface: 38.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03099950
PUBCHEM-ZINC04204024