MMsINC Database Search


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MMsINC code: MMs00001657

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCCCC1Cc1nc(ccc1)C

InChI:

InChI=1/C12H18N2/c1-10-5-4-7-12(14-10)9-11-6-2-3-8-13-11/h4-5,7,11,13H,2-3,6,8-9H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0531 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.12478	SlogP: 1.04839	Reactive groups: 0

Topological Properties
Globularity: 0.0602666	Sterimol/B1: 1.969	Sterimol/B2: 2.89803	Sterimol/B3: 3.03752
Sterimol/B4: 6.79506	Sterimol/L: 12.4005

Surface and Volume Properties
Accessible surface: 422.985	Positive charged surface: 327.961	Negative charged surface: 95.0236	Volume: 212.5
Hydrophobic surface: 401.85	Hydrophilic surface: 21.135

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

MMs00001658
ACDBLOCKS-ZINC03734808