MMsINC Database Search


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MMsINC code: MMs03504494

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

Oc1cc(ccc1)C12CCCC([NH+](CC1)C)C2C

InChI:

InChI=1/C16H23NO/c1-12-15-7-4-8-16(12,9-10-17(15)2)13-5-3-6-14(18)11-13/h3,5-6,11-12,15,18H,4,7-10H2,1-2H3/p+1/t12-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8924 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.50233	SlogP: 1.737	Reactive groups: 0

Topological Properties
Globularity: 0.21546	Sterimol/B1: 2.37301	Sterimol/B2: 3.52233	Sterimol/B3: 4.53916
Sterimol/B4: 6.01707	Sterimol/L: 13.109

Surface and Volume Properties
Accessible surface: 457.049	Positive charged surface: 352.299	Negative charged surface: 104.75	Volume: 266.625
Hydrophobic surface: 360.776	Hydrophilic surface: 96.273

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

MMs03504493
PUBCHEM-ZINC06031857