MMsINC Database Search


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MMsINC code: MMs00046472

Type: Ionized
Formula: C₁₄H₂₃N₂+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)CCN

InChI:

InChI=1/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8598 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.92693	SlogP: 0.48267	Reactive groups: 0

Topological Properties
Globularity: 0.0854582	Sterimol/B1: 2.61412	Sterimol/B2: 3.19474	Sterimol/B3: 4.14013
Sterimol/B4: 5.68914	Sterimol/L: 15.2339

Surface and Volume Properties
Accessible surface: 481.463	Positive charged surface: 372.224	Negative charged surface: 109.238	Volume: 251.875
Hydrophobic surface: 391.183	Hydrophilic surface: 90.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00046470
APOLLO-ZINC00161949