MMsINC Database Search


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MMsINC code: MMs02229360

Type: Neutral
Formula: C₁₇H₂₆NO+

SMILES:

Oc1cc(ccc1)C1CCCCC1[N+]1(CCCC1)C

InChI:

InChI=1/C17H25NO/c1-18(11-4-5-12-18)17-10-3-2-9-16(17)14-7-6-8-15(19)13-14/h6-8,13,16-17H,2-5,9-12H2,1H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.442 kcal/mol

Physical Properties
Molecular Weight: 260.401 g/mol	logS: -2.52178	SlogP: 3.6588	Reactive groups: 0

Topological Properties
Globularity: 0.504949	Sterimol/B1: 2.17711	Sterimol/B2: 5.05194	Sterimol/B3: 5.09523
Sterimol/B4: 6.13983	Sterimol/L: 10.1366

Surface and Volume Properties
Accessible surface: 457.406	Positive charged surface: 345.364	Negative charged surface: 112.042	Volume: 273.375
Hydrophobic surface: 388.592	Hydrophilic surface: 68.814

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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Ions/Tautomers related molecules: no related molecules available.