MMsINC Database Search


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MMsINC code: MMs02842777

Type: Ionized
Formula: C₁₆H₂₃N₂+

SMILES:

[NH2+]1CCC(CC1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H22N2/c1-18-12-14(15-4-2-3-5-16(15)18)7-6-13-8-10-17-11-9-13/h2-5,12-13,17H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4193 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.4903	SlogP: 2.44347	Reactive groups: 0

Topological Properties
Globularity: 0.0678305	Sterimol/B1: 2.52205	Sterimol/B2: 3.32859	Sterimol/B3: 3.37248
Sterimol/B4: 7.47292	Sterimol/L: 14.4005

Surface and Volume Properties
Accessible surface: 508.648	Positive charged surface: 403.584	Negative charged surface: 100.317	Volume: 269
Hydrophobic surface: 437.995	Hydrophilic surface: 70.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02842776
PUBCHEM-ZINC02000471