MMsINC Database Search


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MMsINC code: MMs00001634

Type: Tautomer
Formula: C₁₁H₂₄N₂+2

SMILES:

[NH2+]1CCCCC1C1CC[NH+](CC1)C

InChI:

InChI=1/C11H22N2/c1-13-8-5-10(6-9-13)11-4-2-3-7-12-11/h10-12H,2-9H2,1H3/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7886 kcal/mol

Physical Properties
Molecular Weight: 184.327 g/mol	logS: -0.58945	SlogP: -0.973	Reactive groups: 0

Topological Properties
Globularity: 0.11903	Sterimol/B1: 2.80552	Sterimol/B2: 3.26604	Sterimol/B3: 3.51069
Sterimol/B4: 3.53125	Sterimol/L: 13.0435

Surface and Volume Properties
Accessible surface: 417.228	Positive charged surface: 388.943	Negative charged surface: 28.2849	Volume: 213.25
Hydrophobic surface: 345.192	Hydrophilic surface: 72.036

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

search links for this molecule:

Parent related molecule:

MMs00001633
ACDBLOCKS-ZINC03734771