MMsINC Database Search


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MMsINC code: MMs02455583

Type: Tautomer
Formula: C₁₀H₂₀N+

SMILES:

[NH2+]1C2C(CC(CC2)C)CCC1

InChI:

InChI=1/C10H19N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h8-11H,2-7H2,1H3/p+1/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3564 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -1.74639	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.117368	Sterimol/B1: 2.81803	Sterimol/B2: 3.02133	Sterimol/B3: 3.3734
Sterimol/B4: 4.89583	Sterimol/L: 11.2507

Surface and Volume Properties
Accessible surface: 367.361	Positive charged surface: 322.482	Negative charged surface: 44.8781	Volume: 180.375
Hydrophobic surface: 309.886	Hydrophilic surface: 57.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02455582
NCID-ZINC05369545