MMsINC Database Search


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MMsINC code: MMs02309367

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH+]1(CCC(CCC1)C)CCc1ccccc1

InChI:

InChI=1/C15H23N/c1-14-6-5-11-16(12-9-14)13-10-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0245 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -2.76455	SlogP: 1.93397	Reactive groups: 0

Topological Properties
Globularity: 0.0729641	Sterimol/B1: 2.66405	Sterimol/B2: 2.77128	Sterimol/B3: 3.89422
Sterimol/B4: 5.48446	Sterimol/L: 15.5903

Surface and Volume Properties
Accessible surface: 486.653	Positive charged surface: 362.81	Negative charged surface: 123.843	Volume: 256.375
Hydrophobic surface: 451.527	Hydrophilic surface: 35.126

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

MMs02309368
NCID-ZINC01673507