MMsINC Database Search


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MMsINC code: MMs00434540

Type: Tautomer
Formula: C₁₇H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccncc1)C1CCCCC1C

InChI:

InChI=1/C17H27N3/c1-15-4-2-3-5-17(15)20-12-10-19(11-13-20)14-16-6-8-18-9-7-16/h6-9,15,17H,2-5,10-14H2,1H3/p+2/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.304 kcal/mol

Physical Properties
Molecular Weight: 275.44 g/mol	logS: -1.66905	SlogP: 0.2101	Reactive groups: 0

Topological Properties
Globularity: 0.0938477	Sterimol/B1: 2.09391	Sterimol/B2: 3.34873	Sterimol/B3: 4.45551
Sterimol/B4: 6.8242	Sterimol/L: 15.8616

Surface and Volume Properties
Accessible surface: 541.227	Positive charged surface: 459.11	Negative charged surface: 82.1171	Volume: 310.125
Hydrophobic surface: 474.974	Hydrophilic surface: 66.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00434539
ASINEX-ZINC05007172