MMsINC Database Search


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MMsINC code: MMs02241893

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(CCCCC1CC)Cc1ccccc1

InChI:

InChI=1/C14H21N/c1-2-14-10-6-7-11-15(14)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4453 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.51507	SlogP: 2.3004	Reactive groups: 0

Topological Properties
Globularity: 0.13806	Sterimol/B1: 2.56502	Sterimol/B2: 3.62051	Sterimol/B3: 3.96454
Sterimol/B4: 7.05705	Sterimol/L: 12.9997

Surface and Volume Properties
Accessible surface: 451.553	Positive charged surface: 333.341	Negative charged surface: 118.212	Volume: 239.125
Hydrophobic surface: 420.003	Hydrophilic surface: 31.55

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

MMs02241894
NCID-ZINC01585543