MMsINC Database Search


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MMsINC code: MMs00922728

Type: Neutral
Formula: C₁₇H₂₅N₃+2

SMILES:

[nH+]1c2c(CCC2)c(NCCC[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C17H23N3/c1-20(2)12-6-11-18-17-13-7-3-4-9-15(13)19-16-10-5-8-14(16)17/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8756 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -2.39435	SlogP: 1.08904	Reactive groups: 0

Topological Properties
Globularity: 0.0371595	Sterimol/B1: 2.48328	Sterimol/B2: 3.73733	Sterimol/B3: 4.75348
Sterimol/B4: 7.30341	Sterimol/L: 15.5412

Surface and Volume Properties
Accessible surface: 549.798	Positive charged surface: 445.99	Negative charged surface: 98.5443	Volume: 297.125
Hydrophobic surface: 448.192	Hydrophilic surface: 101.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00922729
CHEMDIV-ZINC04009000