MMsINC Database Search


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MMsINC code: MMs02122978

Type: Neutral
Formula: C₁₈H₃₀NO+

SMILES:

OC(CCCC)C[N+]1(CCC(CC1)c1ccccc1)C

InChI:

InChI=1/C18H30NO/c1-3-4-10-18(20)15-19(2)13-11-17(12-14-19)16-8-6-5-7-9-16/h5-9,17-18,20H,3-4,10-15H2,1-2H3/q+1/t17-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0669 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -2.97124	SlogP: 3.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0582683	Sterimol/B1: 3.01245	Sterimol/B2: 3.31269	Sterimol/B3: 3.8899
Sterimol/B4: 6.38345	Sterimol/L: 18.4039

Surface and Volume Properties
Accessible surface: 555.139	Positive charged surface: 423.396	Negative charged surface: 131.742	Volume: 307.125
Hydrophobic surface: 480.161	Hydrophilic surface: 74.978

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

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.