MMsINC Database Search


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MMsINC code: MMs02354096

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[NH2+](CC1CC1)C(Cc1ccccc1)CC=C

InChI:

InChI=1/C15H21N/c1-2-6-15(16-12-14-9-10-14)11-13-7-4-3-5-8-13/h2-5,7-8,14-16H,1,6,9-12H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6343 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.48277	SlogP: 2.14717	Reactive groups: 0

Topological Properties
Globularity: 0.187598	Sterimol/B1: 2.34756	Sterimol/B2: 3.4122	Sterimol/B3: 4.05738
Sterimol/B4: 9.69758	Sterimol/L: 11.8372

Surface and Volume Properties
Accessible surface: 502.919	Positive charged surface: 332.487	Negative charged surface: 170.432	Volume: 256.25
Hydrophobic surface: 411.69	Hydrophilic surface: 91.229

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

MMs02354097
NCID-ZINC01731200