MMsINC Database Search


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MMsINC code: MMs02382753

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[NH+]12C(CC[NH+]3C1CCC3)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2578 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.51585	SlogP: 0.15397	Reactive groups: 0

Topological Properties
Globularity: 0.0448322	Sterimol/B1: 2.36348	Sterimol/B2: 3.50931	Sterimol/B3: 3.58036
Sterimol/B4: 5.11467	Sterimol/L: 15.0512

Surface and Volume Properties
Accessible surface: 496.233	Positive charged surface: 382.226	Negative charged surface: 108.109	Volume: 279.5
Hydrophobic surface: 441.274	Hydrophilic surface: 54.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs02382754
NCID-ZINC04098779