MMsINC Database Search


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MMsINC code: MMs00287320

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[NH3+]CCCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C15H20N2/c16-10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1,3,6,8H,2,4-5,7,9-11,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0326 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.52634	SlogP: 2.41844	Reactive groups: 0

Topological Properties
Globularity: 0.0944411	Sterimol/B1: 2.53757	Sterimol/B2: 2.88777	Sterimol/B3: 3.3886
Sterimol/B4: 9.17893	Sterimol/L: 12.5479

Surface and Volume Properties
Accessible surface: 471.704	Positive charged surface: 373.787	Negative charged surface: 93.1169	Volume: 251.125
Hydrophobic surface: 386.826	Hydrophilic surface: 84.878

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs00287321
ASINEX-ZINC03158792