MMsINC Database Search


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MMsINC code: MMs01873789

Type: Neutral
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NCC1C2[N+](CCC1)(CCCC2)C

InChI:

InChI=1/C17H26N3O2/c1-20-11-5-4-10-17(20)14(7-6-12-20)13-18-15-8-2-3-9-16(15)19(21)22/h2-3,8-9,14,17-18H,4-7,10-13H2,1H3/q+1/t14-,17+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.304 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.12194	SlogP: 3.4158	Reactive groups: 0

Topological Properties
Globularity: 0.133138	Sterimol/B1: 2.39854	Sterimol/B2: 4.03583	Sterimol/B3: 5.27798
Sterimol/B4: 5.32552	Sterimol/L: 14.6078

Surface and Volume Properties
Accessible surface: 528.637	Positive charged surface: 352.909	Negative charged surface: 175.728	Volume: 304.125
Hydrophobic surface: 429.841	Hydrophilic surface: 98.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.