MMsINC Database Search


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

MMsINC code: MMs03681133

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CC(CC1c1ncc(cc1)CC)C

InChI:

InChI=1/C12H18N2/c1-3-10-4-5-11(14-8-10)12-6-9(2)7-13-12/h4-5,8-9,12-13H,3,6-7H2,1-2H3/p+1/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0574 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.42561	SlogP: 1.38377	Reactive groups: 0

Topological Properties
Globularity: 0.0739093	Sterimol/B1: 3.08794	Sterimol/B2: 3.18913	Sterimol/B3: 3.67692
Sterimol/B4: 4.09084	Sterimol/L: 14.6127

Surface and Volume Properties
Accessible surface: 434.258	Positive charged surface: 347.204	Negative charged surface: 87.0533	Volume: 214.125
Hydrophobic surface: 350.511	Hydrophilic surface: 83.747

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

MMs03681132
PUBCHEM-ZINC06351127