MMsINC Database Search


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MMsINC code: MMs03408366

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O(CCC)c1cc2c([nH]cc2C=2CC[NH2+]CC=2)cc1

InChI:

InChI=1/C16H20N2O/c1-2-9-19-13-3-4-16-14(10-13)15(11-18-16)12-5-7-17-8-6-12/h3-5,10-11,17-18H,2,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1753 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.51642	SlogP: 2.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0422241	Sterimol/B1: 3.01608	Sterimol/B2: 3.17446	Sterimol/B3: 3.52385
Sterimol/B4: 7.12709	Sterimol/L: 15.4316

Surface and Volume Properties
Accessible surface: 533.155	Positive charged surface: 404.557	Negative charged surface: 124.03	Volume: 274.25
Hydrophobic surface: 396.519	Hydrophilic surface: 136.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03408365
PUBCHEM-ZINC05836651