MMsINC Database Search


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MMsINC code: MMs03031123

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C)C1CCC)CCC

InChI:

InChI=1/C17H27NO/c1-4-7-16-17(10-5-2,11-12-18(16)3)14-8-6-9-15(19)13-14/h6,8-9,13,16,19H,4-5,7,10-12H2,1-3H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4315 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -3.43304	SlogP: 2.5172	Reactive groups: 0

Topological Properties
Globularity: 0.30145	Sterimol/B1: 3.19227	Sterimol/B2: 3.42181	Sterimol/B3: 5.81323
Sterimol/B4: 7.40837	Sterimol/L: 13.0155

Surface and Volume Properties
Accessible surface: 520.393	Positive charged surface: 390.633	Negative charged surface: 129.76	Volume: 298.5
Hydrophobic surface: 393.2	Hydrophilic surface: 127.193

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

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Parent related molecule:

MMs03031122
PUBCHEM-ZINC03640623