MMsINC Database Search


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MMsINC code: MMs00000998

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCCC1c1cc(N(C)C)ccc1

InChI:

InChI=1/C12H18N2/c1-14(2)11-6-3-5-10(9-11)12-7-4-8-13-12/h3,5-6,9,12-13H,4,7-8H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8384 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.58078	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0741611	Sterimol/B1: 3.1308	Sterimol/B2: 3.54903	Sterimol/B3: 4.19642
Sterimol/B4: 4.53845	Sterimol/L: 13.2431

Surface and Volume Properties
Accessible surface: 431.381	Positive charged surface: 361.995	Negative charged surface: 69.386	Volume: 215.75
Hydrophobic surface: 385.192	Hydrophilic surface: 46.189

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

Ions/Tautomers related molecules

MMs00000999
ACDBLOCKS-ZINC02582593