MMsINC Database Search


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MMsINC code: MMs02310848

Type: Ionized
Formula: C₁₆H₂₈N₂O+2

SMILES:

OC(CC[NH+](C)C)(C1[NH2+]CCCC1)c1ccccc1

InChI:

InChI=1/C16H26N2O/c1-18(2)13-11-16(19,14-8-4-3-5-9-14)15-10-6-7-12-17-15/h3-5,8-9,15,17,19H,6-7,10-13H2,1-2H3/p+2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.707 kcal/mol

Physical Properties
Molecular Weight: 264.413 g/mol	logS: -1.72787	SlogP: -0.1638	Reactive groups: 0

Topological Properties
Globularity: 0.134977	Sterimol/B1: 2.16515	Sterimol/B2: 3.60151	Sterimol/B3: 3.99758
Sterimol/B4: 9.45915	Sterimol/L: 13.9275

Surface and Volume Properties
Accessible surface: 532.82	Positive charged surface: 439.639	Negative charged surface: 93.181	Volume: 295.625
Hydrophobic surface: 433.555	Hydrophilic surface: 99.265

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

search links for this molecule:

Parent related molecule:

MMs02310847
NCID-ZINC01675500