MMsINC Database Search


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MMsINC code: MMs00001531

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCCC1Cc1nc(cc(c1)C)C

InChI:

InChI=1/C12H18N2/c1-9-6-10(2)14-12(7-9)8-11-4-3-5-13-11/h6-7,11,13H,3-5,8H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0553 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.39693	SlogP: 0.96671	Reactive groups: 0

Topological Properties
Globularity: 0.0509843	Sterimol/B1: 2.59422	Sterimol/B2: 2.80265	Sterimol/B3: 2.88424
Sterimol/B4: 6.17815	Sterimol/L: 13.2147

Surface and Volume Properties
Accessible surface: 435.877	Positive charged surface: 339.631	Negative charged surface: 96.2456	Volume: 214.625
Hydrophobic surface: 407.46	Hydrophilic surface: 28.417

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

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Ions/Tautomers related molecules

MMs00001532
ACDBLOCKS-ZINC03732477