MMsINC Database Search


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MMsINC code: MMs02356406

Type: Ionized
Formula: C₁₅H₂₉N₃+2

SMILES:

[NH+](CCN(Cc1ccccc1)CC[NH+](C)C)(C)C

InChI:

InChI=1/C15H27N3/c1-16(2)10-12-18(13-11-17(3)4)14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0251 kcal/mol

Physical Properties
Molecular Weight: 251.418 g/mol	logS: -1.00333	SlogP: -0.956	Reactive groups: 0

Topological Properties
Globularity: 0.154287	Sterimol/B1: 3.85391	Sterimol/B2: 3.98589	Sterimol/B3: 4.24168
Sterimol/B4: 7.37025	Sterimol/L: 13.0645

Surface and Volume Properties
Accessible surface: 559.735	Positive charged surface: 485.135	Negative charged surface: 74.5992	Volume: 299.625
Hydrophobic surface: 441.464	Hydrophilic surface: 118.271

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

search links for this molecule:

Parent related molecule:

MMs02356404
NCID-ZINC01734004