MMsINC Database Search


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MMsINC code: MMs00046471

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH3+]CC[NH+]1CCC(CC1)Cc1ccccc1

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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2397 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -1.90254	SlogP: -0.23413	Reactive groups: 0

Topological Properties
Globularity: 0.0839603	Sterimol/B1: 2.43575	Sterimol/B2: 3.30599	Sterimol/B3: 4.17466
Sterimol/B4: 5.88984	Sterimol/L: 15.1359

Surface and Volume Properties
Accessible surface: 487.422	Positive charged surface: 394.203	Negative charged surface: 93.2185	Volume: 255.125
Hydrophobic surface: 382.906	Hydrophilic surface: 104.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00046470
APOLLO-ZINC00161949