MMsINC Database Search


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MMsINC code: MMs02366993

Type: Neutral
Formula: C₁₈H₃₂N+

SMILES:

[N+](Cc1ccccc1)(CCC(CC(C)(C)C)C)(C)C

InChI:

InChI=1/C18H32N/c1-16(14-18(2,3)4)12-13-19(5,6)15-17-10-8-7-9-11-17/h7-11,16H,12-15H2,1-6H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.645 kcal/mol

Physical Properties
Molecular Weight: 262.461 g/mol	logS: -4.74625	SlogP: 4.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0662116	Sterimol/B1: 2.06569	Sterimol/B2: 2.86409	Sterimol/B3: 4.17869
Sterimol/B4: 5.31577	Sterimol/L: 17.1127

Surface and Volume Properties
Accessible surface: 537.132	Positive charged surface: 392.683	Negative charged surface: 144.448	Volume: 309
Hydrophobic surface: 437.803	Hydrophilic surface: 99.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.