MMsINC Database Search


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MMsINC code: MMs03004686

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[N+]12(CC(C(CC1)CC2)Cc1ccccc1)C

InChI:

InChI=1/C15H22N/c1-16-9-7-14(8-10-16)15(12-16)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/q+1/t14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7989 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.0413	SlogP: 2.71547	Reactive groups: 0

Topological Properties
Globularity: 0.167904	Sterimol/B1: 2.04412	Sterimol/B2: 3.29115	Sterimol/B3: 4.05084
Sterimol/B4: 6.46457	Sterimol/L: 12.2591

Surface and Volume Properties
Accessible surface: 435.73	Positive charged surface: 332.688	Negative charged surface: 103.042	Volume: 238.125
Hydrophobic surface: 403.429	Hydrophilic surface: 32.301

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.