MMsINC Database Search


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MMsINC code: MMs02168514

Type: Neutral
Formula: C₁₇H₂₈N+

SMILES:

[NH2+](Cc1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C17H27N/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/p+1/t14-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9885 kcal/mol

Physical Properties
Molecular Weight: 246.418 g/mol	logS: -4.31956	SlogP: 3.4772	Reactive groups: 0

Topological Properties
Globularity: 0.142131	Sterimol/B1: 2.16331	Sterimol/B2: 2.31993	Sterimol/B3: 4.8011
Sterimol/B4: 7.9553	Sterimol/L: 14.2612

Surface and Volume Properties
Accessible surface: 523.446	Positive charged surface: 371.615	Negative charged surface: 151.831	Volume: 291.125
Hydrophobic surface: 457.638	Hydrophilic surface: 65.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02168515
MAYBRIDGE-ZINC04336225