MMsINC Database Search


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MMsINC code: MMs03062502

Type: Ionized
Formula: C₁₀H₂₀N+

SMILES:

[NH2+]1CCC(C)C1C1CCCC1

InChI:

InChI=1/C10H19N/c1-8-6-7-11-10(8)9-4-2-3-5-9/h8-11H,2-7H2,1H3/p+1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1837 kcal/mol

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

Topological Properties
Globularity: 0.180062	Sterimol/B1: 2.16649	Sterimol/B2: 2.41724	Sterimol/B3: 4.31274
Sterimol/B4: 5.20433	Sterimol/L: 10.3335

Surface and Volume Properties
Accessible surface: 373.213	Positive charged surface: 313.09	Negative charged surface: 60.123	Volume: 182.75
Hydrophobic surface: 315.942	Hydrophilic surface: 57.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03062501
PUBCHEM-ZINC03733742