MMsINC Database Search


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MMsINC code: MMs00547745

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH3+]C(C)c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C13H20N2/c1-11(14)12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10,14H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6889 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -2.03418	SlogP: 2.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0831845	Sterimol/B1: 2.42197	Sterimol/B2: 3.58223	Sterimol/B3: 3.84301
Sterimol/B4: 4.52546	Sterimol/L: 14.0365

Surface and Volume Properties
Accessible surface: 446.806	Positive charged surface: 358.98	Negative charged surface: 87.8257	Volume: 233.75
Hydrophobic surface: 352.84	Hydrophilic surface: 93.966

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

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Ions/Tautomers related molecules

MMs00547746
CHEMBLOCK-ZINC04343027