MMsINC Database Search


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MMsINC code: MMs03107130

Type: Ionized
Formula: C₁₅H₁₉N₂+

SMILES:

[NH2+](Cc1nc(ccc1)C)CCc1ccccc1

InChI:

InChI=1/C15H18N2/c1-13-6-5-9-15(17-13)12-16-11-10-14-7-3-2-4-8-14/h2-9,16H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1622 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.13853	SlogP: 1.96249	Reactive groups: 0

Topological Properties
Globularity: 0.0507483	Sterimol/B1: 2.00434	Sterimol/B2: 3.00196	Sterimol/B3: 3.92502
Sterimol/B4: 6.68666	Sterimol/L: 16.2584

Surface and Volume Properties
Accessible surface: 511.114	Positive charged surface: 344.075	Negative charged surface: 167.039	Volume: 253.75
Hydrophobic surface: 482.117	Hydrophilic surface: 28.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03107129
PUBCHEM-ZINC04245196