MMsINC Database Search


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MMsINC code: MMs00234507

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[NH2+]1CC2(CCCC2)c2c(cccc2)C1C

InChI:

InChI=1/C14H19N/c1-11-12-6-2-3-7-13(12)14(10-15-11)8-4-5-9-14/h2-3,6-7,11,15H,4-5,8-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3781 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.94401	SlogP: 2.2319	Reactive groups: 0

Topological Properties
Globularity: 0.166855	Sterimol/B1: 2.72348	Sterimol/B2: 2.79731	Sterimol/B3: 3.94272
Sterimol/B4: 7.16948	Sterimol/L: 11.2674

Surface and Volume Properties
Accessible surface: 415.26	Positive charged surface: 304.107	Negative charged surface: 111.152	Volume: 225.5
Hydrophobic surface: 368.011	Hydrophilic surface: 47.249

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00234508
ASINEX-ZINC01321341