MMsINC Database Search


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MMsINC code: MMs02844532

Type: Ionized
Formula: C₁₄H₁₉N₂+

SMILES:

[NH2+](CC1CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2/c1-2-4-14-13(3-1)12(10-16-14)7-8-15-9-11-5-6-11/h1-4,10-11,15-16H,5-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5703 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.08107	SlogP: 1.68377	Reactive groups: 0

Topological Properties
Globularity: 0.047913	Sterimol/B1: 2.56293	Sterimol/B2: 3.03931	Sterimol/B3: 3.24425
Sterimol/B4: 6.93781	Sterimol/L: 15.4045

Surface and Volume Properties
Accessible surface: 488.332	Positive charged surface: 340	Negative charged surface: 143.296	Volume: 240
Hydrophobic surface: 372.007	Hydrophilic surface: 116.325

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

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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Parent related molecule:

MMs02844531
PUBCHEM-ZINC02002732