MMsINC Database Search


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MMsINC code: MMs00016653

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH2+](C(C)c1ccccc1)CC1CCCCC1

InChI:

InChI=1/C15H23N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14,16H,2,4-5,8-9,12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2324 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -3.60257	SlogP: 2.9868	Reactive groups: 0

Topological Properties
Globularity: 0.12218	Sterimol/B1: 2.24063	Sterimol/B2: 2.34038	Sterimol/B3: 5.48174
Sterimol/B4: 5.75394	Sterimol/L: 14.4796

Surface and Volume Properties
Accessible surface: 494.55	Positive charged surface: 364.931	Negative charged surface: 129.619	Volume: 254.875
Hydrophobic surface: 463.131	Hydrophilic surface: 31.419

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

MMs00016654
ACROSORGANICS-ZINC04167527