MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02455584

Type: Neutral
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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7805 kcal/mol

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

Topological Properties
Globularity: 0.19468	Sterimol/B1: 2.2451	Sterimol/B2: 3.38504	Sterimol/B3: 4.29183
Sterimol/B4: 4.8	Sterimol/L: 10.3962

Surface and Volume Properties
Accessible surface: 357.811	Positive charged surface: 312.402	Negative charged surface: 45.4091	Volume: 182
Hydrophobic surface: 301.08	Hydrophilic surface: 56.731

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:

Ions/Tautomers related molecules

MMs02455585
NCID-ZINC05369547