MMsINC Database Search


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MMsINC code: MMs00418495

Type: Ionized
Formula: C₁₇H₃₇N₃O+2

SMILES:

O=C(N1C(CCCC1C)C)C([NH2+]CCC[NH+](CC)CC)C

InChI:

InChI=1/C17H35N3O/c1-6-19(7-2)13-9-12-18-16(5)17(21)20-14(3)10-8-11-15(20)4/h14-16,18H,6-13H2,1-5H3/p+2/t14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.611 kcal/mol

Physical Properties
Molecular Weight: 299.503 g/mol	logS: -1.86514	SlogP: 0.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0996862	Sterimol/B1: 3.17437	Sterimol/B2: 3.8734	Sterimol/B3: 4.99099
Sterimol/B4: 5.8531	Sterimol/L: 16.9683

Surface and Volume Properties
Accessible surface: 620.458	Positive charged surface: 497.809	Negative charged surface: 122.649	Volume: 349
Hydrophobic surface: 478.317	Hydrophilic surface: 142.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs00418494
ASINEX-ZINC04969454