MMsINC Database Search


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MMsINC code: MMs00046307

Type: Ionized
Formula: C₁₃H₂₃N₃+2

SMILES:

[NH3+]CCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C13H21N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12,14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6957 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -0.94564	SlogP: -1.1046	Reactive groups: 0

Topological Properties
Globularity: 0.0880102	Sterimol/B1: 2.31879	Sterimol/B2: 3.36631	Sterimol/B3: 4.27297
Sterimol/B4: 5.8746	Sterimol/L: 14.9704

Surface and Volume Properties
Accessible surface: 479.759	Positive charged surface: 400.934	Negative charged surface: 78.8243	Volume: 249.125
Hydrophobic surface: 377.377	Hydrophilic surface: 102.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00046305
APOLLO-ZINC00161633