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MMsINC code: MMs03239102

Type: Ionized
Formula: C₁₇H₂₇N₂+

SMILES:

[NH2+](CCCN1C2C(CCCC2)Cc2c1cccc2)C

InChI:

InChI=1/C17H26N2/c1-18-11-6-12-19-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)19/h2,4,7,9,15,17-18H,3,5-6,8,10-13H2,1H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0172 kcal/mol

Physical Properties
Molecular Weight: 259.417 g/mol	logS: -2.78618	SlogP: 2.19117	Reactive groups: 0

Topological Properties
Globularity: 0.0901289	Sterimol/B1: 3.32432	Sterimol/B2: 3.86361	Sterimol/B3: 5.92602
Sterimol/B4: 6.24209	Sterimol/L: 14.3707

Surface and Volume Properties
Accessible surface: 526.168	Positive charged surface: 429.857	Negative charged surface: 96.3105	Volume: 291
Hydrophobic surface: 460.568	Hydrophilic surface: 65.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03239101
PUBCHEM-ZINC05318714